3,17beta-Dihydroxy-6-phenylestra-1,3,5(10),6-tetraene

ID: ALA3249708

Chembl Id: CHEMBL3249708

PubChem CID: 53725025

Max Phase: Preclinical

Molecular Formula: C24H26O2

Molecular Weight: 346.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@]12CC[C@@H]3c4ccc(O)cc4C(c4ccccc4)=C[C@H]3[C@@H]1CC[C@@H]2O

Standard InChI:  InChI=1S/C24H26O2/c1-24-12-11-18-17-8-7-16(25)13-20(17)19(15-5-3-2-4-6-15)14-21(18)22(24)9-10-23(24)26/h2-8,13-14,18,21-23,25-26H,9-12H2,1H3/t18-,21-,22+,23+,24+/m1/s1

Standard InChI Key:  CJWPKKPZDDUSNU-HOTKZRPMSA-N

Alternative Forms

1. Parent:

   

   ALA3249708

   (8R,9S,13S,14S,17S)-13-methyl-6-phenyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol

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: 346.47

Molecular Weight (Monoisotopic): 346.1933

AlogP: 5.11

#Rotatable Bonds: 1

Polar Surface Area: 40.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.59

CX Basic pKa: ┄

CX LogP: 4.90

CX LogD: 4.90

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.75

Np Likeness Score: 1.60

References

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

Source

Source(1):

• Scientific Literature