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

ID: ALA4524354

PubChem CID: 155520083

Max Phase: Preclinical

Molecular Formula: C27H33ClN8O2

Molecular Weight: 537.07

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)[C@@H](n3cc(Cn4cnc5c(Cl)nc(N)nc54)nn3)C[C@@H]12

Standard InChI:  InChI=1S/C27H33ClN8O2/c1-26-7-5-16(37)9-14(26)3-4-17-18(26)6-8-27(2)19(17)10-20(22(27)38)36-12-15(33-34-36)11-35-13-30-21-23(28)31-25(29)32-24(21)35/h12-14,17-20H,3-11H2,1-2H3,(H2,29,31,32)/t14-,17+,18-,19-,20-,26-,27-/m0/s1

Standard InChI Key:  VTXCXTNUCRTRIL-RUTVQGEVSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4524354

   ---

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: 537.07

Molecular Weight (Monoisotopic): 536.2415

AlogP: 4.03

#Rotatable Bonds: 3

Polar Surface Area: 134.47

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 1.93

CX LogP: 4.08

CX LogD: 4.08

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.50

Np Likeness Score: 0.42

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