11-Ethyl-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

ID: ALA1627854

Chembl Id: CHEMBL1627854

PubChem CID: 53326332

Max Phase: Preclinical

Molecular Formula: C20H28O2

Molecular Weight: 300.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC1C[C@]2(C)[C@@H](O)CC[C@H]2[C@@H]2CCc3cc(O)ccc3[C@@H]12

Standard InChI:  InChI=1S/C20H28O2/c1-3-12-11-20(2)17(8-9-18(20)22)16-6-4-13-10-14(21)5-7-15(13)19(12)16/h5,7,10,12,16-19,21-22H,3-4,6,8-9,11H2,1-2H3/t12?,16-,17-,18-,19+,20-/m0/s1

Standard InChI Key:  QUXNMGWLKZIPHL-SVINHJICSA-N

Alternative Forms

1. Parent:

   

   ALA1627854

   (8S,9S,13S,14S,17S)-11-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[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: 300.44

Molecular Weight (Monoisotopic): 300.2089

AlogP: 4.25

#Rotatable Bonds: 1

Polar Surface Area: 40.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.31

CX Basic pKa: ┄

CX LogP: 4.48

CX LogD: 4.48

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.81

Np Likeness Score: 2.12

References

1. VanBrocklin HF, Carlson KE, Katzenellenbogen JA, Welch MJ..  (1993)  16 beta-([18F]fluoro)estrogens: systematic investigation of a new series of fluorine-18-labeled estrogens as potential imaging agents for estrogen-receptor-positive breast tumors.,  36  (11): [PMID:7684451] [10.1021/jm00063a012]

Source

Source(1):

• Scientific Literature