ID: ALA2286483

Max Phase: Preclinical

Molecular Formula: C14H14Cl2N2O

Molecular Weight: 260.72

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.N=C(N)c1ccc(OCc2cccc(Cl)c2)cc1

Standard InChI:  InChI=1S/C14H13ClN2O.ClH/c15-12-3-1-2-10(8-12)9-18-13-6-4-11(5-7-13)14(16)17;/h1-8H,9H2,(H3,16,17);1H

Standard InChI Key:  KVOITJNCJDKDMU-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: 260.72

Molecular Weight (Monoisotopic): 260.0716

AlogP: 3.20

#Rotatable Bonds: 4

Polar Surface Area: 59.10

Molecular Species: BASE

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 11.82

CX LogP: 3.06

CX LogD: 0.65

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.66

Np Likeness Score: -0.93

References

1. Wang BL, Li YH, Wang JG, Ma Y, Li ZM.  (2008)  Molecular design, synthesis and biological activities of amidines as new ketol-acid reductoisomerase inhibitors,  19  (6): [10.1016/j.cclet.2008.04.009]

Source

Source(1):

• Scientific Literature