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

ID: ALA2287029

Chembl Id: CHEMBL2287029

PubChem CID: 76334602

Max Phase: Preclinical

Molecular Formula: C16H11ClF4N4O3

Molecular Weight: 418.73

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C16H11ClF4N4O3/c1-7(15(26)28-22)25-13-6-9(2-3-12(13)23-24-25)27-14-10(17)4-8(5-11(14)18)16(19,20)21/h2-7H,22H2,1H3

Standard InChI Key:  JHOCVWLTLCLLAC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2287029

   Amino 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: 418.73

Molecular Weight (Monoisotopic): 418.0456

AlogP: 4.01

#Rotatable Bonds: 4

Polar Surface Area: 92.26

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.08

CX LogP: 4.22

CX LogD: 4.22

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.51

Np Likeness Score: -1.43

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