5-hydroxybenzotriazole-6-carboxylic acid, 4-(4-trifluoromethylphenoxy)phenylamide

ID: ALA439507

Chembl Id: CHEMBL439507

PubChem CID: 135423848

Max Phase: Preclinical

Molecular Formula: C20H13F3N4O3

Molecular Weight: 414.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)c1ccc2[nH]nnc2c1O

Standard InChI:  InChI=1S/C20H13F3N4O3/c21-20(22,23)11-1-5-13(6-2-11)30-14-7-3-12(4-8-14)24-19(29)15-9-10-16-17(18(15)28)26-27-25-16/h1-10,28H,(H,24,29)(H,25,26,27)

Standard InChI Key:  AXZBZBRETOMEPX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA439507

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 414.34

Molecular Weight (Monoisotopic): 414.0940

AlogP: 4.73

#Rotatable Bonds: 4

Polar Surface Area: 100.13

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.89

CX Basic pKa: 0.00

CX LogP: 4.47

CX LogD: 3.06

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.45

Np Likeness Score: -1.25

References

1. Bolgunas S, Clark DA, Hanna WS, Mauvais PA, Pember SO..  (2006)  Potent inhibitors of the Qi site of the mitochondrial respiration complex III.,  49  (15): [PMID:16854082] [10.1021/jm060408s]

Source

Source(1):

• Scientific Literature