4-((1H-1,2,4-triazol-1-yl)methylamino)-1,2,5-oxadiazole-3-carboxylic acid

ID: ALA4574617

Chembl Id: CHEMBL4574617

PubChem CID: 134415743

Max Phase: Preclinical

Molecular Formula: C6H6N6O3

Molecular Weight: 210.15

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1nonc1NCn1cncn1

Standard InChI:  InChI=1S/C6H6N6O3/c13-6(14)4-5(11-15-10-4)8-3-12-2-7-1-9-12/h1-2H,3H2,(H,8,11)(H,13,14)

Standard InChI Key:  WSUHRCSOJHJMJM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4574617

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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: 210.15

Molecular Weight (Monoisotopic): 210.0501

AlogP: -0.57

#Rotatable Bonds: 4

Polar Surface Area: 118.96

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.95

CX Basic pKa: 2.14

CX LogP: -0.12

CX LogD: -3.22

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.69

Np Likeness Score: -1.80

References

1. Bosc D, Camberlein V, Gealageas R, Castillo-Aguilera O, Deprez B, Deprez-Poulain R..  (2020)  Kinetic Target-Guided Synthesis: Reaching the Age of Maturity.,  63  (8): [PMID:31820982] [10.1021/acs.jmedchem.9b01183]

Source

Source(1):

• Scientific Literature