ID: ALA2286692

Max Phase: Preclinical

Molecular Formula: C16H13ClF3N3O3

Molecular Weight: 387.75

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNC(=O)/C(=N/OC)c1ccccc1Oc1ncc(Cl)cc1C(F)(F)F

Standard InChI:  InChI=1S/C16H13ClF3N3O3/c1-21-14(24)13(23-25-2)10-5-3-4-6-12(10)26-15-11(16(18,19)20)7-9(17)8-22-15/h3-8H,1-2H3,(H,21,24)/b23-13+

Standard InChI Key:  LVLVVLOGQCEMFD-YDZHTSKRSA-N

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

Properties

Molecular Weight: 387.75

Molecular Weight (Monoisotopic): 387.0598

AlogP: 3.64

#Rotatable Bonds: 5

Polar Surface Area: 72.81

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.17

CX Basic pKa: 0.05

CX LogP: 3.65

CX LogD: 3.65

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.63

Np Likeness Score: -1.19

References

1. ICHIBA T, INUTA T, HORITA Y, NIIKAWA M, MASUKO M.  (2002)  Controlling Efficacy of Strobilurin Derivatives against Wheat Powdery Mildew and Eyespot,  27  (2): [10.1584/jpestics.27.127]

Source

Source(1):

• Scientific Literature