3beta-(methoxy)-17-(1H-benzimidazol-1-yl)androsta-5,16-diene

ID: ALA4521939

PubChem CID: 118867913

Max Phase: Preclinical

Molecular Formula: C27H34N2O

Molecular Weight: 402.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(n4cnc5ccccc54)=CC[C@@H]32)C1

Standard InChI:  InChI=1S/C27H34N2O/c1-26-14-12-19(30-3)16-18(26)8-9-20-21-10-11-25(27(21,2)15-13-22(20)26)29-17-28-23-6-4-5-7-24(23)29/h4-8,11,17,19-22H,9-10,12-16H2,1-3H3/t19-,20-,21-,22-,26-,27-/m0/s1

Standard InChI Key:  NXXXAZGYVFACII-ZTFSMFBVSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4521939

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 402.58

Molecular Weight (Monoisotopic): 402.2671

AlogP: 6.46

#Rotatable Bonds: 2

Polar Surface Area: 27.05

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.97

CX LogP: 5.11

CX LogD: 5.11

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.54

Np Likeness Score: 1.00

References

1. Purushottamachar P, Kwegyir-Afful AK, Martin MS, Ramamurthy VP, Ramalingam S, Njar VC..  (2016)  Identification of Novel Steroidal Androgen Receptor Degrading Agents Inspired by Galeterone 3β-Imidazole Carbamate.,  7  (7): [PMID:27437082] [10.1021/acsmedchemlett.6b00137]

Source

Source(1):

• Scientific Literature