2-(5-((2-((4-Chlorobenzyl)thio)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)thio)-1H-tetrazol-1-yl)-N,N-dimethylethan-1-amine Hydrochloride

ID: ALA5268493

Chembl Id: CHEMBL5268493

Max Phase: Preclinical

Molecular Formula: C18H21Cl2N9S2

Molecular Weight: 462.01

Names and Identifiers

Canonical SMILES:  Cc1cc(Sc2nnnn2CCN(C)C)n2nc(SCc3ccc(Cl)cc3)nc2n1.Cl

Standard InChI:  InChI=1S/C18H20ClN9S2.ClH/c1-12-10-15(30-18-22-24-25-27(18)9-8-26(2)3)28-16(20-12)21-17(23-28)29-11-13-4-6-14(19)7-5-13;/h4-7,10H,8-9,11H2,1-3H3;1H

Standard InChI Key:  LJZUAAKUJAXXHQ-UHFFFAOYSA-N

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: 462.01

Molecular Weight (Monoisotopic): 461.0972

AlogP: 3.08

#Rotatable Bonds: 8

Polar Surface Area: 89.92

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: 8.34

CX LogP: 4.24

CX LogD: 3.25

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.29

Np Likeness Score: -2.80

References

1. Wang S, Zhao L, Shi XJ, Ding L, Yang L, Wang ZZ, Shen D, Tang K, Li XJ, Mamun M, Li H, Yu B, Yu B, Zheng YC, Wang S, Liu HM..  (2019)  Development of Highly Potent, Selective, and Cellular Active Triazolo[1,5- a]pyrimidine-Based Inhibitors Targeting the DCN1-UBC12 Protein-Protein Interaction.,  62  (5): [PMID:30803229] [10.1021/acs.jmedchem.9b00113]

Source

Source(1):

• Scientific Literature