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

ID: ALA2311119

Chembl Id: CHEMBL2311119

Cas Number: 1239-79-8

PubChem CID: 9862261

Max Phase: Preclinical

Molecular Formula: C22H32O2

Molecular Weight: 328.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C

Standard InChI:  InChI=1S/C22H32O2/c1-13-11-19-17-6-5-15-12-16(24)7-9-21(15,3)18(17)8-10-22(19,4)20(13)14(2)23/h12-13,17-20H,5-11H2,1-4H3/t13-,17-,18+,19+,20-,21+,22+/m1/s1

Standard InChI Key:  JYYRDDFNMDZIIP-SMWISZJMSA-N

Alternative Forms

1. Parent:

   

   ALA2311119

   Pregn-4-ene-3,20-dione, 16alpha-methyl-

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: 328.50

Molecular Weight (Monoisotopic): 328.2402

AlogP: 4.97

#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: 4.44

CX LogD: 4.44

Aromatic Rings: ┄

Heavy Atoms: 24

QED Weighted: 0.68

Np Likeness Score: 2.13

References

1. Ojasoo T, Doré JC, Gilbert J, Raynaud JP..  (1988)  Binding of steroids to the progestin and glucocorticoid receptors analyzed by correspondence analysis.,  31  (6): [PMID:2897467] [10.1021/jm00401a015]

2. Stiefl N, Baumann K..  (2003)  Mapping property distributions of molecular surfaces: algorithm and evaluation of a novel 3D quantitative structure-activity relationship technique.,  46  (8): [PMID:12672239] [10.1021/jm021077w]

3. Kubinyi H, Hamprecht FA, Mietzner T..  (1998)  Three-dimensional quantitative similarity-activity relationships (3D QSiAR) from SEAL similarity matrices.,  41  (14): [PMID:9651159] [10.1021/jm970732a]

4. 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]

5. Robinson DD, Winn PJ, Lyne PD, Richards WG..  (1999)  Self-organizing molecular field analysis: a tool for structure-activity studies.,  42  (4): [PMID:10052964] [10.1021/jm9810607]

Source

Source(1):

• Scientific Literature