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ICI-164384

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Data Packages
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Identification

Generic Name
ICI-164384
DrugBank Accession Number
DB03860
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 525.8054
Monoisotopic: 525.418194631
Chemical Formula
C34H55NO3
Synonyms
Not Available
External IDs
  • ICI 164,384
  • ICI 164384
  • ICI M164384
  • ICI-164384
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
AEstrogen receptor
inhibitor
Humans
AEstrogen receptor beta
inhibitor
Humans
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Steroids and steroid derivatives
Sub Class
Estrane steroids
Direct Parent
Estrogens and derivatives
Alternative Parents
3-hydroxysteroids / 17-hydroxysteroids / Phenanthrenes and derivatives / Tetralins / 1-hydroxy-2-unsubstituted benzenoids / N-acyl amines / Tertiary carboxylic acid amides / Secondary alcohols / Cyclic alcohols and derivatives / Organopnictogen compounds
show 4 more
Substituents
1-hydroxy-2-unsubstituted benzenoid / 17-hydroxysteroid / 3-hydroxysteroid / Alcohol / Aromatic homopolycyclic compound / Benzenoid / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Cyclic alcohol
show 14 more
Molecular Framework
Aromatic homopolycyclic compounds
External Descriptors
3-hydroxy steroid (CHEBI:40710)
Affected organisms
Not Available

Chemical Identifiers

UNII
84LT43726C
CAS number
98007-99-9
InChI Key
BVVFOLSZMQVDKV-KXQIQQEYSA-N
InChI
InChI=1S/C34H55NO3/c1-4-5-22-35(3)32(38)15-13-11-9-7-6-8-10-12-14-25-23-26-24-27(36)16-17-28(26)29-20-21-34(2)30(33(25)29)18-19-31(34)37/h16-17,24-25,29-31,33,36-37H,4-15,18-23H2,1-3H3/t25-,29-,30+,31+,33-,34+/m1/s1
IUPAC Name
11-[(1S,3aS,3bR,4R,9bS,11aS)-1,7-dihydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-4-yl]-N-butyl-N-methylundecanamide
SMILES
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C=C3C[C@@H](CCCCCCCCCCC(=O)N(C)CCCC)[C@@]21[H]

References

General References
Not Available
KEGG Compound
C14758
PubChem Compound
104772
PubChem Substance
46506133
ChemSpider
94580
ChEMBL
CHEMBL1222035
ZINC
ZINC000003917379
PDBe Ligand
AOE
Wikipedia
ICI-164384
PDB Entries
1hj1

Clinical Trials

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Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.000143 mg/mLALOGPS
logP7.88ALOGPS
logP8.12Chemaxon
logS-6.6ALOGPS
pKa (Strongest Acidic)10.32Chemaxon
pKa (Strongest Basic)-0.56Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area60.77 Å2Chemaxon
Rotatable Bond Count14Chemaxon
Refractivity157.62 m3·mol-1Chemaxon
Polarizability66.78 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9482
Caco-2 permeable+0.6647
P-glycoprotein substrateSubstrate0.821
P-glycoprotein inhibitor INon-inhibitor0.6207
P-glycoprotein inhibitor IINon-inhibitor0.6631
Renal organic cation transporterNon-inhibitor0.6958
CYP450 2C9 substrateNon-substrate0.7826
CYP450 2D6 substrateNon-substrate0.5567
CYP450 3A4 substrateSubstrate0.8458
CYP450 1A2 substrateNon-inhibitor0.5645
CYP450 2C9 inhibitorNon-inhibitor0.5821
CYP450 2D6 inhibitorNon-inhibitor0.5668
CYP450 2C19 inhibitorNon-inhibitor0.6796
CYP450 3A4 inhibitorInhibitor0.7412
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6306
Ames testNon AMES toxic0.7444
CarcinogenicityNon-carcinogens0.8426
BiodegradationNot ready biodegradable0.9953
Rat acute toxicity2.7601 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9731
hERG inhibition (predictor II)Inhibitor0.5841
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-054o-9005530000-c5566962193b7a14f163
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-01b9-3000930000-747f69858c7e03b6ea80
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dj-9108770000-c3c09170294b7a1d1266
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0abc-9102210000-46369089fd3cc8bd6e36
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-05fr-9001610000-b328b941c15255c5817e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fkc-9401100000-305318637fe6d840a602
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-266.6920556
predicted
DarkChem Lite v0.1.0
[M-H]-223.30717
predicted
DeepCCS 1.0 (2019)
[M+H]+263.9664556
predicted
DarkChem Lite v0.1.0
[M+H]+225.53708
predicted
DeepCCS 1.0 (2019)
[M+Na]+264.1685556
predicted
DarkChem Lite v0.1.0
[M+Na]+231.44962
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Estrogen receptor
Kind
Protein
Organism
Humans
Pharmacological action
Yes
Actions
Inhibitor
General Function
Nuclear hormone receptor. The steroid hormones and their receptors are involved in the regulation of eukaryotic gene expression and affect cellular proliferation and differentiation in target tissues. Ligand-dependent nuclear transactivation involves either direct homodimer binding to a palindromic estrogen response element (ERE) sequence or association with other DNA-binding transcription factors, such as AP-1/c-Jun, c-Fos, ATF-2, Sp1 and Sp3, to mediate ERE-independent signaling. Ligand binding induces a conformational change allowing subsequent or combinatorial association with multiprotein coactivator complexes through LXXLL motifs of their respective components. Mutual transrepression occurs between the estrogen receptor (ER) and NF-kappa-B in a cell-type specific manner. Decreases NF-kappa-B DNA-binding activity and inhibits NF-kappa-B-mediated transcription from the IL6 promoter and displace RELA/p65 and associated coregulators from the promoter. Recruited to the NF-kappa-B response element of the CCL2 and IL8 promoters and can displace CREBBP. Present with NF-kappa-B components RELA/p65 and NFKB1/p50 on ERE sequences. Can also act synergistically with NF-kappa-B to activate transcription involving respective recruitment adjacent response elements; the function involves CREBBP. Can activate the transcriptional activity of TFF1. Also mediates membrane-initiated estrogen signaling involving various kinase cascades. Essential for MTA1-mediated transcriptional regulation of BRCA1 and BCAS3 (PubMed:17922032). Maintains neuronal survival in response to ischemic reperfusion injury when in the presence of circulating estradiol (17-beta-estradiol/E2) (By similarity)
Specific Function
14-3-3 protein binding
Gene Name
ESR1
Uniprot ID
P03372
Uniprot Name
Estrogen receptor
Molecular Weight
66215.45 Da
References
  1. Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
Details2. Estrogen receptor beta
Kind
Protein
Organism
Humans
Pharmacological action
Yes
Actions
Inhibitor
General Function
Nuclear hormone receptor. Binds estrogens with an affinity similar to that of ESR1/ER-alpha, and activates expression of reporter genes containing estrogen response elements (ERE) in an estrogen-dependent manner (PubMed:20074560)
Specific Function
DNA binding
Gene Name
ESR2
Uniprot ID
Q92731
Uniprot Name
Estrogen receptor beta
Molecular Weight
59215.765 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
  4. Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]

Drug created at June 13, 2005 13:24 / Updated at August 26, 2024 19:22