(6S,8R,9S,10R,13S,14S)-6-azido-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-7-yl acetate

ID: ALA5287129

Max Phase: Preclinical

Molecular Formula: C21H27N3O4

Molecular Weight: 385.46

Names and Identifiers

Canonical SMILES:  CC(=O)OC1[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCC(=O)C=C2[C@@H]1N=[N+]=[N-]

Standard InChI:  InChI=1S/C21H27N3O4/c1-11(25)28-19-17-13-4-5-16(27)21(13,3)9-7-14(17)20(2)8-6-12(26)10-15(20)18(19)23-24-22/h10,13-14,17-19H,4-9H2,1-3H3/t13-,14-,17-,18-,19?,20+,21-/m0/s1

Standard InChI Key:  OXRQFUPVMMYGQZ-UJSKJXFHSA-N

Molfile:  

 
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M  CHG  2  29   1  30  -1
M  END

Alternative Forms

1. Parent:

   

   ALA5287129

   ---

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: 385.46

Molecular Weight (Monoisotopic): 385.2002

AlogP: 3.92

#Rotatable Bonds: 2

Polar Surface Area: 109.20

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.96

CX LogD: 2.85

Aromatic Rings: ┄

Heavy Atoms: 28

QED Weighted: 0.31

Np Likeness Score: 2.19

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