N-(5-benzamido-2-phenyl-1,2,4-triazol-3-yl)-4-methoxy-benzamide

ID: ALA5266126

Chembl Id: CHEMBL5266126

Max Phase: Preclinical

Molecular Formula: C23H19N5O3

Molecular Weight: 413.44

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)Nc2nc(NC(=O)c3ccccc3)nn2-c2ccccc2)cc1

Standard InChI:  InChI=1S/C23H19N5O3/c1-31-19-14-12-17(13-15-19)21(30)25-23-26-22(24-20(29)16-8-4-2-5-9-16)27-28(23)18-10-6-3-7-11-18/h2-15H,1H3,(H2,24,25,26,27,29,30)

Standard InChI Key:  MYEJFECSKROJSO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5266126

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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: 413.44

Molecular Weight (Monoisotopic): 413.1488

AlogP: 3.78

#Rotatable Bonds: 6

Polar Surface Area: 98.14

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.41

CX Basic pKa: ┄

CX LogP: 4.76

CX LogD: 4.76

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.50

Np Likeness Score: -1.11

References

1. Mancini RS, Barden CJ, Weaver DF, Reed MA..  (2021)  Furazans in Medicinal Chemistry.,  64  (4.0): [PMID:33569941] [10.1021/acs.jmedchem.0c01901]

Source

Source(1):

• Scientific Literature