3-(2-chlorobenzyl)-7-((1-phenyl-1H-tetrazol-5-yl)thio)-5-(prop-2-yn-1-ylthio)-3H-[1,2,3]triazolo[4,5-d]pyrimidine

ID: ALA5291138

Chembl Id: CHEMBL5291138

Max Phase: Preclinical

Molecular Formula: C21H14ClN9S2

Molecular Weight: 491.99

Names and Identifiers

Canonical SMILES:  C#CCSc1nc(Sc2nnnn2-c2ccccc2)c2nnn(Cc3ccccc3Cl)c2n1

Standard InChI:  InChI=1S/C21H14ClN9S2/c1-2-12-32-20-23-18-17(25-28-30(18)13-14-8-6-7-11-16(14)22)19(24-20)33-21-26-27-29-31(21)15-9-4-3-5-10-15/h1,3-11H,12-13H2

Standard InChI Key:  PFBWGSSOYLFQJE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5291138

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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: 491.99

Molecular Weight (Monoisotopic): 491.0502

AlogP: 3.78

#Rotatable Bonds: 7

Polar Surface Area: 100.09

Molecular Species: NEUTRAL

HBA: 11

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.13

CX LogD: 6.13

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.15

Np Likeness Score: -2.62

References

1. Dai XJ, Liu Y, Xue LP, Xiong XP, Zhou Y, Zheng YC, Liu HM..  (2021)  Reversible Lysine Specific Demethylase 1 (LSD1) Inhibitors: A Promising Wrench to Impair LSD1.,  64  (5.0): [PMID:33619958] [10.1021/acs.jmedchem.0c02176]

Source

Source(1):

• Scientific Literature