6beta-imidazol-1yl-3,5-cycloandrostan-17-benzimidazole-1-yl-16-ene

ID: ALA4539707

PubChem CID: 155549606

Max Phase: Preclinical

Molecular Formula: C29H34N4

Molecular Weight: 438.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@]12CC[C@H]3[C@@H](C[C@@H](n4ccnc4)C45CC4CC[C@]35C)[C@@H]1CC=C2n1cnc2ccccc21

Standard InChI:  InChI=1S/C29H34N4/c1-27-11-10-22-20(21(27)7-8-25(27)33-18-31-23-5-3-4-6-24(23)33)15-26(32-14-13-30-17-32)29-16-19(29)9-12-28(22,29)2/h3-6,8,13-14,17-22,26H,7,9-12,15-16H2,1-2H3/t19?,20-,21-,22-,26+,27-,28+,29?/m0/s1

Standard InChI Key:  WICVRUCWSNYEPA-JMBQUFMHSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4539707

   ---

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: 438.62

Molecular Weight (Monoisotopic): 438.2783

AlogP: 6.58

#Rotatable Bonds: 2

Polar Surface Area: 35.64

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 6.50

CX LogP: 4.86

CX LogD: 4.82

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.45

Np Likeness Score: 0.86

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