11beta-(1,3-Benzodioxol-5-yl)-17beta-hydroxy-17-(1-propynyl)estra-4,9-dien-3-one , Glucocorticoid receptor antagonist, CAS No.9824013, Glucocorticoid receptor antagonist

CAS: 9824013 Cat. No.: B671045 Molecular Weight: 430.5

Synonyms

PT150 | (11R,13S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one | CHEMBL3545391 | SCH-900636 | SCH 900636 | PT-150 | SCHEMBL11914193

Storage

Room temperature

Specifications

Synonyms

PT150 | (11R, 13S, 17S)-11-(1, 3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1, 2, 6, 7, 8, 11, 12, 14, 15, 16-decahydrocyclopenta[a]phenanthren-3-one | CHEMBL3545391 | SCH-900636 | SCH 900636 | PT-150 | SCHEMBL11914193

Storage

Room temperature

Action Type

ANTAGONIST

Mechanism of action

Glucocorticoid receptor antagonist

Product Properties

• ALogP: 3.5

Names and Identifiers

• Canonical Smiles: CC#CC1(CCC2C1(CC(C3=C4CCC(=O)C=C4CCC23)C5=CC6=C(C=C5)OCO6)C)O
• IUPAC Name: (11R,13S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• InChIKey: DFELGYQKEOCHOA-RBXNTRDFSA-N
• INCHI: 1S/C28H30O4/c1-3-11-28(30)12-10-23-21-7-4-17-13-19(29)6-8-20(17)26(21)22(15-27(23,28)2)18-5-9-24-25(14-18)32-16-31-24/h5,9,13-14,21-23,30H,4,6-8,10,12,15-16H2,1-2H3/t21?,22-,23?,27+,28+/m1/s1
• Isomeric SMILES: CC#C[C@@]1(CCC2[C@@]1(C[C@@H](C3=C4CCC(=O)C=C4CCC23)C5=CC6=C(C=C5)OCO6)C)O
• Molecular Weight: 430.5
• Reaxy-Rn: 25080686
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=25080686&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Steroids and steroid derivatives
      • Subclass Oxosteroids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Oxosteroids
• Intermediate Tree Nodes: Not available
• Direct Parent: Oxosteroids
• Alternative Parents: 3-oxosteroids 17-hydroxysteroids Benzodioxoles Cyclohexenones Ynones Benzenoids Tertiary alcohols Cyclic alcohols and derivatives Oxacyclic compounds Acetals Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-oxosteroid - Hydroxysteroid - 17-hydroxysteroid - Oxosteroid - Benzodioxole - Cyclohexenone - Benzenoid - Ynone - Cyclic alcohol - Tertiary alcohol - Ketone - Cyclic ketone - Acetal - Oxacycle - Organoheterocyclic compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Alcohol - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y