Identification
- Generic Name
- 3-carboxamido-1,3,5(10)-estratrien-17(R)-spiro-2'(5',5'-dimethyl-6'oxo)tetrahydropyran
- DrugBank Accession Number
- DB07700
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 3-carboxamido-1,3,5(10)-estratrien-17(R)-spiro-2'(5',5'-dimethyl-6'oxo)tetrahydropyran (DB07700)
- Weight
- Average: 395.5344
Monoisotopic: 395.246043927 - Chemical Formula
- C25H33NO3
- Synonyms
- Not Available
- External IDs
- EM-1404
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAldo-keto reductase family 1 member C3 Not Available 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data.- 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 steroids and steroid derivatives. These are compounds based on the cyclopenta[a]phenanthrene carbon skeleton, partially or completely hydrogenated; there are usually methyl groups at C-10 and C-13, and often an alkyl group at C-17. By extension, one or more bond scissions, ring expansions and/or ring contractions of the skeleton may have occurred.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Steroids and steroid derivatives
- Sub Class
- Not Available
- Direct Parent
- Steroids and steroid derivatives
- Alternative Parents
- Phenanthrenes and derivatives / Naphthalenecarboxamides / Tetralins / Delta valerolactones / Oxanes / Primary carboxylic acid amides / Carboxylic acid esters / Oxacyclic compounds / Monocarboxylic acids and derivatives / Organopnictogen compounds show 4 more
- Substituents
- 2-naphthalenecarboxamide / 2-naphthalenecarboxylic acid or derivatives / Aromatic heteropolycyclic compound / Benzenoid / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Carboxylic acid ester / Delta valerolactone / Delta_valerolactone show 16 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- YVAJWBACBRSVPR-NDUHRLLKSA-N
- InChI
- InChI=1S/C25H33NO3/c1-23(2)12-13-25(29-22(23)28)11-9-20-19-7-4-15-14-16(21(26)27)5-6-17(15)18(19)8-10-24(20,25)3/h5-6,14,18-20H,4,7-13H2,1-3H3,(H2,26,27)/t18-,19-,20+,24+,25-/m1/s1
- IUPAC Name
- (1'S,2R,10'R,11'S,15'S)-5,5,15'-trimethyl-6-oxospiro[oxane-2,14'-tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane]-2',4',6'-triene-5'-carboxamide
- SMILES
- [H][C@@]12CC[C@@]3(CCC(C)(C)C(=O)O3)[C@@]1(C)CC[C@]1([H])C3=CC=C(C=C3CC[C@@]21[H])C(N)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 11987804
- PubChem Substance
- 99444171
- ChemSpider
- 10160279
- BindingDB
- 50384947
- ChEMBL
- CHEMBL521703
- ZINC
- ZINC000016051746
- PDBe Ligand
- E04
- PDB Entries
- 1zq5
Clinical Trials
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
Property Value Source Water Solubility 0.000163 mg/mL ALOGPS logP 4.98 ALOGPS logP 5.04 ChemAxon logS -6.4 ALOGPS pKa (Strongest Acidic) 14.77 ChemAxon pKa (Strongest Basic) -0.88 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 2 ChemAxon Hydrogen Donor Count 1 ChemAxon Polar Surface Area 69.39 Å2 ChemAxon Rotatable Bond Count 1 ChemAxon Refractivity 112.62 m3·mol-1 ChemAxon Polarizability 46.38 Å3 ChemAxon Number of Rings 5 ChemAxon Bioavailability 1 ChemAxon Rule of Five No ChemAxon Ghose Filter Yes ChemAxon Veber's Rule No ChemAxon MDDR-like Rule No ChemAxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9951 Blood Brain Barrier + 0.9563 Caco-2 permeable + 0.5259 P-glycoprotein substrate Substrate 0.5 P-glycoprotein inhibitor I Non-inhibitor 0.5217 P-glycoprotein inhibitor II Non-inhibitor 0.8033 Renal organic cation transporter Non-inhibitor 0.8741 CYP450 2C9 substrate Non-substrate 0.8157 CYP450 2D6 substrate Non-substrate 0.8009 CYP450 3A4 substrate Substrate 0.7281 CYP450 1A2 substrate Non-inhibitor 0.7164 CYP450 2C9 inhibitor Non-inhibitor 0.6464 CYP450 2D6 inhibitor Non-inhibitor 0.9179 CYP450 2C19 inhibitor Non-inhibitor 0.5151 CYP450 3A4 inhibitor Non-inhibitor 0.8674 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8975 Ames test Non AMES toxic 0.8942 Carcinogenicity Non-carcinogens 0.9054 Biodegradation Not ready biodegradable 0.9759 Rat acute toxicity 2.6365 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9935 hERG inhibition (predictor II) Non-inhibitor 0.8515
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase activity
- Specific Function
- Catalyzes the conversion of aldehydes and ketones to alcohols. Catalyzes the reduction of prostaglandin (PG) D2, PGH2 and phenanthrenequinone (PQ) and the oxidation of 9-alpha,11-beta-PGF2 to PGD2....
- Gene Name
- AKR1C3
- Uniprot ID
- P42330
- Uniprot Name
- Aldo-keto reductase family 1 member C3
- Molecular Weight
- 36852.89 Da
References
- 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]
Drug created at September 15, 2010 21:25 / Updated at June 12, 2020 16:52