(6S,8R,9S,10R,13S,14S)-10,13-dimethyl-6-(4-phenylbutyl)-7,8,9,10,11,12,13,14,15,16-decahydro-3H-cyclopenta[a]phenanthrene-3,17(6H)-dione

ID: ALA5287563

Max Phase: Preclinical

Molecular Formula: C29H36O2

Molecular Weight: 416.61

Names and Identifiers

Canonical SMILES:  C[C@]12C=CC(=O)C=C1[C@@H](CCCCc1ccccc1)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12

Standard InChI:  InChI=1S/C29H36O2/c1-28-16-14-22(30)19-26(28)21(11-7-6-10-20-8-4-3-5-9-20)18-23-24-12-13-27(31)29(24,2)17-15-25(23)28/h3-5,8-9,14,16,19,21,23-25H,6-7,10-13,15,17-18H2,1-2H3/t21-,23-,24-,25-,28+,29-/m0/s1

Standard InChI Key:  PPIHKQBEDCWNHL-PQQTXWEMSA-N

Molfile:  

 
     RDKit          2D

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  5 34  1  6
M  END

Alternative Forms

1. Parent:

   

   ALA5287563

   ---

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: 416.61

Molecular Weight (Monoisotopic): 416.2715

AlogP: 6.50

#Rotatable Bonds: 5

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: 7.13

CX LogD: 7.13

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.51

Np Likeness Score: 1.85

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