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

ID: ALA3249316

Chembl Id: CHEMBL3249316

PubChem CID: 90673671

Max Phase: Preclinical

Molecular Formula: C28H36ClNO2

Molecular Weight: 417.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)CCOc1ccc2c(c1)C(c1ccccc1)=C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12.Cl

Standard InChI:  InChI=1S/C28H35NO2.ClH/c1-28-14-13-22-21-10-9-20(31-16-15-29(2)3)17-24(21)23(19-7-5-4-6-8-19)18-25(22)26(28)11-12-27(28)30;/h4-10,17-18,22,25-27,30H,11-16H2,1-3H3;1H/t22-,25-,26+,27+,28+;/m1./s1

Standard InChI Key:  VIFOXEYKRRUYSC-LLHDSXCVSA-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: 417.59

Molecular Weight (Monoisotopic): 417.2668

AlogP: 5.34

#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: 5.06

CX LogD: 3.67

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.71

Np Likeness Score: 0.80

References

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

Source

Source(1):

• Scientific Literature