AP-22408

Identification

Generic Name
AP-22408
DrugBank Accession Number
DB01830
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 665.6082
Monoisotopic: 665.226717571
Chemical Formula
C30H41N3O10P2
Synonyms
Not Available
External IDs
  • AP-22408

Pharmacology

Indication

Not Available

Pharmacology
Accelerate your drug discovery research with the industry’s only fully connected ADMET dataset, ideal for:
Machine Learning
Data Science
Drug Discovery
Accelerate your drug discovery research with our fully connected ADMET dataset
Learn more
Contraindications & Blackbox Warnings
Contraindications
Contraindications & Blackbox Warnings
With our commercial data, access important information on dangerous risks, contraindications, and adverse effects.
Learn more
Our Blackbox Warnings cover Risks, Contraindications, and Adverse Effects
Learn more
Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UTyrosine-protein kinase LckNot AvailableHumans
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
Medicalerrors
Reduce medical errors
and improve treatment outcomes with our comprehensive & structured data on drug adverse effects.
Learn more
Reduce medical errors & improve treatment outcomes with our adverse effects data
Learn more
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
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as phenylalanine and derivatives. These are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Phenylalanine and derivatives
Alternative Parents
N-acyl-alpha amino acids and derivatives / Alpha amino acid amides / Amphetamines and derivatives / Alkyl aryl ethers / Fatty amides / Organic phosphonic acids / Acetamides / Secondary carboxylic acid amides / Primary carboxylic acid amides / Organopnictogen compounds
show 5 more
Substituents
Acetamide / Alkyl aryl ether / Alpha-amino acid amide / Amphetamine or derivatives / Aromatic homopolycyclic compound / Benzenoid / Carbonyl group / Carboxamide group / Ether / Fatty acyl
show 16 more
Molecular Framework
Aromatic homopolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
3U3L5QR4KV
CAS number
268741-43-1
InChI Key
SPSGYTWOIGAABK-DQEYMECFSA-N
InChI
InChI=1S/C30H41N3O10P2/c1-18(34)32-25(13-20-11-12-27(44(37,38)39)28(14-20)45(40,41)42)30(36)33-24-10-6-5-9-21-15-26(23(29(31)35)16-22(21)24)43-17-19-7-3-2-4-8-19/h11-12,14-16,19,24-25H,2-10,13,17H2,1H3,(H2,31,35)(H,32,34)(H,33,36)(H2,37,38,39)(H2,40,41,42)/t24-,25-/m0/s1
IUPAC Name
{5-[(2S)-2-{[(5S)-3-carbamoyl-2-(cyclohexylmethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamoyl}-2-acetamidoethyl]-2-phosphonophenyl}phosphonic acid
SMILES
CC(=O)N[C@@H](CC1=CC=C(C(=C1)P(O)(O)=O)P(O)(O)=O)C(=O)N[C@H]1CCCCC2=CC(OCC3CCCCC3)=C(C=C12)C(N)=O

References

General References
Not Available
PubChem Compound
445561
PubChem Substance
46506466
ChemSpider
393168
ZINC
ZINC000003976478
PDBe Ligand
CC1
PDB Entries
1fbz

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
logP0.54ChemAxon
pKa (Strongest Acidic)1.27ChemAxon
pKa (Strongest Basic)-0.81ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area225.58 Å2ChemAxon
Rotatable Bond Count11ChemAxon
Refractivity166.34 m3·mol-1ChemAxon
Polarizability66.63 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.8432
Blood Brain Barrier-0.6872
Caco-2 permeable-0.6781
P-glycoprotein substrateSubstrate0.7346
P-glycoprotein inhibitor INon-inhibitor0.8797
P-glycoprotein inhibitor IINon-inhibitor0.9662
Renal organic cation transporterNon-inhibitor0.9028
CYP450 2C9 substrateNon-substrate0.6862
CYP450 2D6 substrateNon-substrate0.7891
CYP450 3A4 substrateSubstrate0.5529
CYP450 1A2 substrateNon-inhibitor0.6959
CYP450 2C9 inhibitorNon-inhibitor0.8035
CYP450 2D6 inhibitorNon-inhibitor0.876
CYP450 2C19 inhibitorNon-inhibitor0.6632
CYP450 3A4 inhibitorNon-inhibitor0.6329
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.808
Ames testNon AMES toxic0.5426
CarcinogenicityNon-carcinogens0.8614
BiodegradationNot ready biodegradable0.9757
Rat acute toxicity2.5116 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9172
hERG inhibition (predictor II)Inhibitor0.5621
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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

Drugtargets
Accelerate your drug discovery research
with our fully connected ADMET & drug target dataset.
Learn more
Accelerate your drug discovery research with our ADMET & drug target dataset
Learn more
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Sh2 domain binding
Specific Function
Non-receptor tyrosine-protein kinase that plays an essential role in the selection and maturation of developing T-cells in the thymus and in the function of mature T-cells. Plays a key role in T-ce...
Gene Name
LCK
Uniprot ID
P06239
Uniprot Name
Tyrosine-protein kinase Lck
Molecular Weight
58000.15 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. [PubMed:17139284]
  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. [PubMed:17016423]

Drug created on June 13, 2005 13:24 / Updated on June 12, 2020 16:52