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

ID: ALA2287018

Chembl Id: CHEMBL2287018

PubChem CID: 76323789

Max Phase: Preclinical

Molecular Formula: C17H12ClF4N3O3

Molecular Weight: 417.75

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)[C@H](C)n1nnc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc21

Standard InChI:  InChI=1S/C17H12ClF4N3O3/c1-8(16(26)27-2)25-14-7-10(3-4-13(14)23-24-25)28-15-11(18)5-9(6-12(15)19)17(20,21)22/h3-8H,1-2H3/t8-/m0/s1

Standard InChI Key:  BPJLCCHDWWLUIH-QMMMGPOBSA-N

Alternative Forms

1. Parent:

   

   ALA2287018

   methyl (2S)-2-[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: 4.77

#Rotatable Bonds: 4

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: 0.59

CX LogP: 4.74

CX LogD: 4.74

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.45

Np Likeness Score: -1.49

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