2-(6-(2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy)-1H-benzo[d][1,2,3]triazol-1-yl)propanoic acid

ID: ALA2287028

Chembl Id: CHEMBL2287028

PubChem CID: 21477764

Max Phase: Preclinical

Molecular Formula: C16H10ClF4N3O3

Molecular Weight: 403.72

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C(=O)O)n1nnc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc21

Standard InChI:  InChI=1S/C16H10ClF4N3O3/c1-7(15(25)26)24-13-6-9(2-3-12(13)22-23-24)27-14-10(17)4-8(5-11(14)18)16(19,20)21/h2-7H,1H3,(H,25,26)

Standard InChI Key:  AJYZRJDKVYARPT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2287028

   2-[6-[2-Chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]propanoic acid

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: 403.72

Molecular Weight (Monoisotopic): 403.0347

AlogP: 4.68

#Rotatable Bonds: 4

Polar Surface Area: 77.24

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.09

CX Basic pKa: 0.59

CX LogP: 4.60

CX LogD: 1.13

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.64

Np Likeness Score: -1.51

References

1. Lamberth C.  (2010)  Amino acid chemistry in crop protection,  66  (36): [10.1016/j.tet.2010.06.008]

Source

Source(1):

• Scientific Literature