ID: ALA2286482

Max Phase: Preclinical

Molecular Formula: C14H13Cl3N2O

Molecular Weight: 295.17

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.N=C(N)c1ccc(OCc2ccc(Cl)cc2Cl)cc1

Standard InChI:  InChI=1S/C14H12Cl2N2O.ClH/c15-11-4-1-10(13(16)7-11)8-19-12-5-2-9(3-6-12)14(17)18;/h1-7H,8H2,(H3,17,18);1H

Standard InChI Key:  SUCXXLPGTWNZIQ-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: 295.17

Molecular Weight (Monoisotopic): 294.0327

AlogP: 3.86

#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: 3.67

CX LogD: 1.26

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.66

Np Likeness Score: -0.99

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