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

ID: ALA4483038

Chembl Id: CHEMBL4483038

PubChem CID: 1272693

Max Phase: Preclinical

Molecular Formula: C5H5N7O3

Molecular Weight: 211.14

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1nonc1NCn1cnnn1

Standard InChI:  InChI=1S/C5H5N7O3/c13-5(14)3-4(9-15-8-3)6-1-12-2-7-10-11-12/h2H,1H2,(H,6,9)(H,13,14)

Standard InChI Key:  YYSXYGJJDMHKTD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4483038

   4-[(Tetrazol-1-ylmethyl)-amino]-furazan-3-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: 211.14

Molecular Weight (Monoisotopic): 211.0454

AlogP: -1.18

#Rotatable Bonds: 4

Polar Surface Area: 131.85

Molecular Species: ACID

HBA: 9

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.95

CX Basic pKa: ┄

CX LogP: -0.39

CX LogD: -3.58

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.64

Np Likeness Score: -2.37

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