1-(Naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carboxylic acid

ID: ALA4519029

Chembl Id: CHEMBL4519029

Cas Number: 1111881-86-7

PubChem CID: 56868446

Max Phase: Preclinical

Molecular Formula: C14H11N3O2

Molecular Weight: 253.26

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1cn(Cc2cccc3ccccc23)nn1

Standard InChI:  InChI=1S/C14H11N3O2/c18-14(19)13-9-17(16-15-13)8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7,9H,8H2,(H,18,19)

Standard InChI Key:  LKYHFTMDJWZUFR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4519029

   1-(Naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carboxylic acid

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: 253.26

Molecular Weight (Monoisotopic): 253.0851

AlogP: 2.18

#Rotatable Bonds: 3

Polar Surface Area: 68.01

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.02

CX Basic pKa: ┄

CX LogP: 2.78

CX LogD: -0.69

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.78

Np Likeness Score: -1.60

References

1. Hussein WM, Feder D, Schenk G, Schenk G, Guddat LW, McGeary RP..  (2019)  Synthesis and evaluation of novel purple acid phosphatase inhibitors.,  10  (1): [PMID:30774855] [10.1039/C8MD00491A]

Source

Source(1):

• Scientific Literature