(6R,8R,9S,10R,13S,14S)-10,13-dimethyl-6-(5-phenylpentyl)-1,6,7,8,9,10,11,12,13,14,15,16-dodecahydro-3H-cyclopenta[a]phenanthrene-3,17(2H)-dione

ID: ALA5287546

Max Phase: Preclinical

Molecular Formula: C30H40O2

Molecular Weight: 432.65

Names and Identifiers

Canonical SMILES:  C[C@]12CCC(=O)C=C1[C@H](CCCCCc1ccccc1)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12

Standard InChI:  InChI=1S/C30H40O2/c1-29-17-15-23(31)20-27(29)22(12-8-4-7-11-21-9-5-3-6-10-21)19-24-25-13-14-28(32)30(25,2)18-16-26(24)29/h3,5-6,9-10,20,22,24-26H,4,7-8,11-19H2,1-2H3/t22-,24+,25+,26+,29-,30+/m1/s1

Standard InChI Key:  GCSSARXWDGCYBP-INIXEJBKSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA5287546

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 432.65

Molecular Weight (Monoisotopic): 432.3028

AlogP: 7.12

#Rotatable Bonds: 6

Polar Surface Area: 34.14

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 7.57

CX LogD: 7.57

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.45

Np Likeness Score: 1.69

References

1. Adhikari N, Baidya SK, Jha T..  (2020)  Effective anti-aromatase therapy to battle against estrogen-mediated breast cancer: Comparative SAR/QSAR assessment on steroidal aromatase inhibitors.,  208  [PMID:33017749] [10.1016/j.ejmech.2020.112845]

Source

Source(1):

• Scientific Literature