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

ID: ALA3249707

Chembl Id: CHEMBL3249707

PubChem CID: 90673921

Max Phase: Preclinical

Molecular Formula: C31H42ClNO2

Molecular Weight: 459.67

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)CCOc1ccc2c(c1)C(Cc1ccccc1)=C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12.Cl

Standard InChI:  InChI=1S/C31H41NO2.ClH/c1-4-32(5-2)17-18-34-24-11-12-25-26-15-16-31(3)29(13-14-30(31)33)28(26)20-23(27(25)21-24)19-22-9-7-6-8-10-22;/h6-12,20-21,26,28-30,33H,4-5,13-19H2,1-3H3;1H/t26-,28-,29+,30+,31+;/m1./s1

Standard InChI Key:  YPJKQYQTUBQQOA-HFFDHFEDSA-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: 459.67

Molecular Weight (Monoisotopic): 459.3137

AlogP: 6.32

#Rotatable Bonds: 8

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: 9.33

CX LogP: 6.22

CX LogD: 4.30

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.50

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