(8R,9S,13S,14S,17S)-3-(2-(dimethylamino)ethoxy)-17-hydroxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-6-one hydrochloride

ID: ALA3249318

Chembl Id: CHEMBL3249318

PubChem CID: 90673674

Max Phase: Preclinical

Molecular Formula: C22H32ClNO3

Molecular Weight: 357.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)CCOc1ccc2c(c1)C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12.Cl

Standard InChI:  InChI=1S/C22H31NO3.ClH/c1-22-9-8-16-15-5-4-14(26-11-10-23(2)3)12-18(15)20(24)13-17(16)19(22)6-7-21(22)25;/h4-5,12,16-17,19,21,25H,6-11,13H2,1-3H3;1H/t16-,17-,19+,21+,22+;/m1./s1

Standard InChI Key:  PXTCMQZIEDFNFZ-ICSYHUDISA-N

Molecule Features

Natural Product: No

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: 357.49

Molecular Weight (Monoisotopic): 357.2304

AlogP: 3.48

#Rotatable Bonds: 4

Polar Surface Area: 49.77

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.04

CX LogP: 2.77

CX LogD: 2.04

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.90

Np Likeness Score: 1.24

References

1. Clark ER, Omar AM, Prestwich G..  (1977)  Potential steroidal antiestrogens.,  20  (8): [PMID:894681] [10.1021/jm00218a022]

Source

Source(1):

• Scientific Literature