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

ID: ALA3249319

Chembl Id: CHEMBL3249319

PubChem CID: 90673676

Max Phase: Preclinical

Molecular Formula: C30H40ClNO2

Molecular Weight: 445.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)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/C30H39NO2.ClH/c1-4-31(5-2)17-18-33-22-11-12-23-24-15-16-30(3)28(13-14-29(30)32)27(24)20-25(26(23)19-22)21-9-7-6-8-10-21;/h6-12,19-20,24,27-29,32H,4-5,13-18H2,1-3H3;1H/t24-,27-,28+,29+,30+;/m1./s1

Standard InChI Key:  CYGDFHSLBQZNDF-DMRZTDCTSA-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: 445.65

Molecular Weight (Monoisotopic): 445.2981

AlogP: 6.12

#Rotatable Bonds: 7

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: 5.78

CX LogD: 3.86

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.56

Np Likeness Score: 0.58

References

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

Source

Source(1):

• Scientific Literature