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

ID: ALA2287031

Chembl Id: CHEMBL2287031

PubChem CID: 76331022

Max Phase: Preclinical

Molecular Formula: C17H12ClF4N3O3

Molecular Weight: 417.75

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)CCn1nnc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc21

Standard InChI:  InChI=1S/C17H12ClF4N3O3/c1-27-15(26)4-5-25-14-8-10(2-3-13(14)23-24-25)28-16-11(18)6-9(7-12(16)19)17(20,21)22/h2-3,6-8H,4-5H2,1H3

Standard InChI Key:  MRKQQGMTDZQANQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2287031

   Methyl 3-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]propanoate

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: 417.75

Molecular Weight (Monoisotopic): 417.0503

AlogP: 4.60

#Rotatable Bonds: 5

Polar Surface Area: 66.24

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.65

CX LogP: 4.41

CX LogD: 4.41

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.45

Np Likeness Score: -1.69

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