Ethyl 4-((8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)thio)quinazoline-2-carboxylate

ID: ALA5267029

Chembl Id: CHEMBL5267029

Max Phase: Preclinical

Molecular Formula: C17H12ClN5O2S

Molecular Weight: 385.84

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1nc(Sc2nnc3c(Cl)cccn23)c2ccccc2n1

Standard InChI:  InChI=1S/C17H12ClN5O2S/c1-2-25-16(24)13-19-12-8-4-3-6-10(12)15(20-13)26-17-22-21-14-11(18)7-5-9-23(14)17/h3-9H,2H2,1H3

Standard InChI Key:  BGTDNGKAHRAUAC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5267029

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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: 385.84

Molecular Weight (Monoisotopic): 385.0400

AlogP: 3.65

#Rotatable Bonds: 4

Polar Surface Area: 82.27

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.33

CX LogP: 4.22

CX LogD: 4.22

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.39

Np Likeness Score: -1.93

References

1. Aggarwal R, Sumran G..  (2020)  An insight on medicinal attributes of 1,2,4-triazoles.,  205  [PMID:32771798] [10.1016/j.ejmech.2020.112652]

Source

Source(1):

• Scientific Literature