ID: ALA2269772

Max Phase: Preclinical

Molecular Formula: C18H13ClF3N3O2

Molecular Weight: 395.77

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1cc(C(=O)Nc2ccccc2Cl)c(Oc2cccc(C(F)(F)F)c2)n1

Standard InChI:  InChI=1S/C18H13ClF3N3O2/c1-25-10-13(16(26)23-15-8-3-2-7-14(15)19)17(24-25)27-12-6-4-5-11(9-12)18(20,21)22/h2-10H,1H3,(H,23,26)

Standard InChI Key:  XYJSLZDAIRXLQC-UHFFFAOYSA-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: 395.77

Molecular Weight (Monoisotopic): 395.0648

AlogP: 5.14

#Rotatable Bonds: 4

Polar Surface Area: 56.15

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.40

CX Basic pKa:

CX LogP: 5.07

CX LogD: 5.07

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.67

Np Likeness Score: -2.19

References

1. Ohno R, Watanabe A, Nagaoka M, Ueda T, Sakurai H, Hori M, Hirai K.  (2004)  Synthesis and Herbicidal Activity of New 1-Alkyl-3-aryloxypyrazole-4-carboxamide Derivatives,  29  (2): [10.1584/jpestics.29.96]

Source

Source(1):

• Scientific Literature