(5-Amino-3-(pyridin-2-yl)-1H-1,2,4-triazol-1-yl)(naphthalen-2-yl)-methanone

ID: ALA4754247

Chembl Id: CHEMBL4754247

PubChem CID: 162654991

Max Phase: Preclinical

Molecular Formula: C18H13N5O

Molecular Weight: 315.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1nc(-c2ccccn2)nn1C(=O)c1ccc2ccccc2c1

Standard InChI:  InChI=1S/C18H13N5O/c19-18-21-16(15-7-3-4-10-20-15)22-23(18)17(24)14-9-8-12-5-1-2-6-13(12)11-14/h1-11H,(H2,19,21,22)

Standard InChI Key:  LOMJHEAYYYPWDO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4754247

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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: 315.34

Molecular Weight (Monoisotopic): 315.1120

AlogP: 2.76

#Rotatable Bonds: 2

Polar Surface Area: 86.69

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.96

CX LogD: 3.96

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.61

Np Likeness Score: -1.35

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