N-(4-(5-Amino-3-(pyridin-2-yl)-1H-1,2,4-triazole-1-carbonyl)-phenyl)benz-amide

ID: ALA4761275

Chembl Id: CHEMBL4761275

PubChem CID: 162660217

Max Phase: Preclinical

Molecular Formula: C21H16N6O2

Molecular Weight: 384.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1nc(-c2ccccn2)nn1C(=O)c1ccc(NC(=O)c2ccccc2)cc1

Standard InChI:  InChI=1S/C21H16N6O2/c22-21-25-18(17-8-4-5-13-23-17)26-27(21)20(29)15-9-11-16(12-10-15)24-19(28)14-6-2-1-3-7-14/h1-13H,(H,24,28)(H2,22,25,26)

Standard InChI Key:  JZQYZQOGVYSKNL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4761275

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 384.40

Molecular Weight (Monoisotopic): 384.1335

AlogP: 2.86

#Rotatable Bonds: 4

Polar Surface Area: 115.79

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.02

CX LogD: 4.02

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.56

Np Likeness Score: -1.63

References

1. Korff M,Imberg L,Will JM,Bückreiß N,Kalinina SA,Wenzel BM,Kastner GA,Daniliuc CG,Barth M,Ovsepyan RA,Butov KR,Humpf HU,Lehr M,Panteleev MA,Poso A,Karst U,Steinmetzer T,Bendas G,Kalinin DV.  (2020)  Acylated 1H-1,2,4-Triazol-5-amines Targeting Human Coagulation Factor XIIa and Thrombin: Conventional and Microscale Synthesis, Anticoagulant Properties, and Mechanism of Action.,  63  (21): [PMID:33089691] [10.1021/acs.jmedchem.0c01635]

Source

Source(1):

• Scientific Literature