(10R,13S,17S)-17-Acetyl-13-methyl-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-cyclopenta[a]phenanthren-3-one

ID: ALA77978

Chembl Id: CHEMBL77978

PubChem CID: 42602736

Max Phase: Preclinical

Molecular Formula: C20H28O2

Molecular Weight: 300.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)[C@H]1CCC2C3CCC4=CC(=O)CC[C@@H]4C3CC[C@@]21C

Standard InChI:  InChI=1S/C20H28O2/c1-12(21)18-7-8-19-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h11,15-19H,3-10H2,1-2H3/t15-,16?,17?,18+,19?,20+/m0/s1

Standard InChI Key:  NVUUMOOKVFONOM-VUYZMVBISA-N

Alternative Forms

1. Parent:

   

   ALA77978

   (10R,13S,17S)-17-acetyl-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 300.44

Molecular Weight (Monoisotopic): 300.2089

AlogP: 4.33

#Rotatable Bonds: 1

Polar Surface Area: 34.14

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.85

CX LogD: 3.85

Aromatic Rings: ┄

Heavy Atoms: 22

QED Weighted: 0.72

Np Likeness Score: 2.26

References

1. Jain AN, Koile K, Chapman D..  (1994)  Compass: predicting biological activities from molecular surface properties. Performance comparisons on a steroid benchmark.,  37  (15): [PMID:8057280] [10.1021/jm00041a010]

2. Crippen GM..  (1997)  Validation of EGSITE2, a mixed integer program for deducing objective site models for experimental binding data.,  40  (20): [PMID:9379435] [10.1021/jm970211n]

3. So SS, Karplus M..  (1997)  Three-dimensional quantitative structure-activity relationships from molecular similarity matrices and genetic neural networks. 1. Method and validations.,  40  (26): [PMID:9435904] [10.1021/jm970487v]

Source

Source(1):

• Scientific Literature