(8R,9S,13S,14S,17S)-3-(2-(dimethylamino)ethoxy)-1,13-dimethyl-6-phenyl-9,11,12,13,14,15,16,17-octahydro-8H-cyclopenta[a]phenanthren-17-ol hydrochloride

ID: ALA3249706

Chembl Id: CHEMBL3249706

PubChem CID: 90673919

Max Phase: Preclinical

Molecular Formula: C29H38ClNO2

Molecular Weight: 431.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(OCCN(C)C)cc2c1[C@H]1CC[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]1C=C2c1ccccc1.Cl

Standard InChI:  InChI=1S/C29H37NO2.ClH/c1-19-16-21(32-15-14-30(3)4)17-25-23(20-8-6-5-7-9-20)18-24-22(28(19)25)12-13-29(2)26(24)10-11-27(29)31;/h5-9,16-18,22,24,26-27,31H,10-15H2,1-4H3;1H/t22-,24+,26-,27-,29-;/m0./s1

Standard InChI Key:  XAIWHKIIHHEPLM-UUGCZQAASA-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: 431.62

Molecular Weight (Monoisotopic): 431.2824

AlogP: 5.65

#Rotatable Bonds: 5

Polar Surface Area: 32.70

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.78

CX LogP: 5.58

CX LogD: 4.18

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.66

Np Likeness Score: 0.79

References

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

Source

Source(1):

• Scientific Literature