(6R,8R,9S,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl heptanoate

ID: ALA5287473

Max Phase: Preclinical

Molecular Formula: C26H38O4

Molecular Weight: 414.59

Names and Identifiers

Canonical SMILES:  CCCCCCC(=O)O[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCC(=O)C=C12

Standard InChI:  InChI=1S/C26H38O4/c1-4-5-6-7-8-24(29)30-22-16-18-19-9-10-23(28)26(19,3)14-12-20(18)25(2)13-11-17(27)15-21(22)25/h15,18-20,22H,4-14,16H2,1-3H3/t18-,19-,20-,22+,25+,26-/m0/s1

Standard InChI Key:  STWCYMDPKKAXGU-HKVUBSDVSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5287473

   ---

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: 414.59

Molecular Weight (Monoisotopic): 414.2770

AlogP: 5.58

#Rotatable Bonds: 6

Polar Surface Area: 60.44

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.62

CX LogD: 5.62

Aromatic Rings: ┄

Heavy Atoms: 30

QED Weighted: 0.42

Np Likeness Score: 2.07

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