16-beta-(4-((6-chloro-9H-purin-9-yl)methyl)-1H-1,2,3-triazol-1-yl)-5-alpha-androstan-3-beta-ol-17-one

ID: ALA4532349

PubChem CID: 155546917

Max Phase: Preclinical

Molecular Formula: C27H34ClN7O2

Molecular Weight: 524.07

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)[C@@H](n3cc(Cn4cnc5c(Cl)ncnc54)nn3)C[C@@H]12

Standard InChI:  InChI=1S/C27H34ClN7O2/c1-26-7-5-17(36)9-15(26)3-4-18-19(26)6-8-27(2)20(18)10-21(23(27)37)35-12-16(32-33-35)11-34-14-31-22-24(28)29-13-30-25(22)34/h12-15,17-21,36H,3-11H2,1-2H3/t15-,17-,18+,19-,20-,21-,26-,27-/m0/s1

Standard InChI Key:  PFBMAUGINRBMNB-VGUOATGQSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4532349

   ---

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: 524.07

Molecular Weight (Monoisotopic): 523.2463

AlogP: 4.24

#Rotatable Bonds: 3

Polar Surface Area: 111.61

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 0.46

CX LogP: 4.02

CX LogD: 4.02

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.51

Np Likeness Score: 0.50

References

1. Zhao JW, Wu ZH, Guo JW, Huang MJ, You YZ, Liu HM, Huang LH..  (2019)  Synthesis and anti-gastric cancer activity evaluation of novel triazole nucleobase analogues containing steroidal/coumarin/quinoline moieties.,  181  [PMID:31404863] [10.1016/j.ejmech.2019.07.023]

Source

Source(1):

• Scientific Literature