2-(5-((2-((4-Chlorobenzyl)thio)-5-methyl-6-pentyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)thio)-1H-tetrazol-1-yl)-N,N-dimethylethan-1-amine Hydrochloride

ID: ALA5285838

Chembl Id: CHEMBL5285838

Max Phase: Preclinical

Molecular Formula: C23H31Cl2N9S2

Molecular Weight: 532.14

Names and Identifiers

Canonical SMILES:  CCCCCc1c(C)nc2nc(SCc3ccc(Cl)cc3)nn2c1Sc1nnnn1CCN(C)C.Cl

Standard InChI:  InChI=1S/C23H30ClN9S2.ClH/c1-5-6-7-8-19-16(2)25-21-26-22(34-15-17-9-11-18(24)12-10-17)28-33(21)20(19)35-23-27-29-30-32(23)14-13-31(3)4;/h9-12H,5-8,13-15H2,1-4H3;1H

Standard InChI Key:  OYKXNYIREVFPAY-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: 532.14

Molecular Weight (Monoisotopic): 531.1754

AlogP: 4.81

#Rotatable Bonds: 12

Polar Surface Area: 89.92

Molecular Species: NEUTRAL

HBA: 11

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.34

CX LogP: 6.53

CX LogD: 5.55

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.14

Np Likeness Score: -2.22

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