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

ID: ALA4452459

Chembl Id: CHEMBL4452459

PubChem CID: 153294748

Max Phase: Preclinical

Molecular Formula: C12H8F3N7O3

Molecular Weight: 355.24

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1nonc1NCn1nnnc1-c1cccc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C12H8F3N7O3/c13-12(14,15)7-3-1-2-6(4-7)10-17-20-21-22(10)5-16-9-8(11(23)24)18-25-19-9/h1-4H,5H2,(H,16,19)(H,23,24)

Standard InChI Key:  GWBZFOJPDSUZCU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4452459

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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: 355.24

Molecular Weight (Monoisotopic): 355.0641

AlogP: 1.51

#Rotatable Bonds: 5

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: 2.52

CX LogD: -0.68

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.70

Np Likeness Score: -2.24

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