(2aS,6aS,6bS,8aS,11S,11aR,12aS,12bR)-10-acetyl-11-(4-methoxyphenyl)-6a,8a-dimethyl-1,2a,3,5,6,6a,6b,7,8,8a,10,11,11a,12,12a,12b-hexadecahydronaphtho[2',1':4,5]indeno[1,2-c]pyrazol-4(2H)-one

ID: ALA5287331

Max Phase: Preclinical

Molecular Formula: C29H38N2O3

Molecular Weight: 462.63

Names and Identifiers

Canonical SMILES:  COc1ccc([C@@H]2[C@H]3C[C@H]4[C@@H]5CC[C@H]6CC(=O)CC[C@]6(C)[C@H]5CC[C@]4(C)C3=NN2C(C)=O)cc1

Standard InChI:  InChI=1S/C29H38N2O3/c1-17(32)31-26(18-5-8-21(34-4)9-6-18)23-16-25-22-10-7-19-15-20(33)11-13-28(19,2)24(22)12-14-29(25,3)27(23)30-31/h5-6,8-9,19,22-26H,7,10-16H2,1-4H3/t19-,22+,23+,24-,25-,26+,28-,29-/m0/s1

Standard InChI Key:  FYOVBYYSXAFKPD-XWCJZXPJSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5287331

   ---

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: 462.63

Molecular Weight (Monoisotopic): 462.2882

AlogP: 5.79

#Rotatable Bonds: 2

Polar Surface Area: 58.97

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 1.19

CX LogP: 5.03

CX LogD: 5.03

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.56

Np Likeness Score: 1.15

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