1-phenyl-1H-1,2,4-triazol-3-yl 5-chloro-3-methyl-1-(p-tolyl)-1H-pyrazole-4-carboxylate

ID: ALA5278136

Chembl Id: CHEMBL5278136

Max Phase: Preclinical

Molecular Formula: C20H16ClN5O2

Molecular Weight: 393.83

Names and Identifiers

Canonical SMILES:  Cc1ccc(-n2nc(C)c(C(=O)Oc3ncn(-c4ccccc4)n3)c2Cl)cc1

Standard InChI:  InChI=1S/C20H16ClN5O2/c1-13-8-10-16(11-9-13)26-18(21)17(14(2)23-26)19(27)28-20-22-12-25(24-20)15-6-4-3-5-7-15/h3-12H,1-2H3

Standard InChI Key:  QFDIHDPWVYXMJO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5278136

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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: 393.83

Molecular Weight (Monoisotopic): 393.0993

AlogP: 3.94

#Rotatable Bonds: 4

Polar Surface Area: 74.83

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.09

CX LogP: 4.76

CX LogD: 4.76

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.49

Np Likeness Score: -1.60

References

1. Dighe SN, Collet TA..  (2020)  Recent advances in DNA gyrase-targeted antimicrobial agents.,  199  [PMID:32460040] [10.1016/j.ejmech.2020.112326]

Source

Source(1):

• Scientific Literature