ID: ALA2289313

Max Phase: Preclinical

Molecular Formula: C13H12ClN3O4

Molecular Weight: 309.71

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(OC)nc(Nc2cccc(Cl)c2C(=O)O)n1

Standard InChI:  InChI=1S/C13H12ClN3O4/c1-20-9-6-10(21-2)17-13(16-9)15-8-5-3-4-7(14)11(8)12(18)19/h3-6H,1-2H3,(H,18,19)(H,15,16,17)

Standard InChI Key:  MCEVAYIVQAIABV-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: 309.71

Molecular Weight (Monoisotopic): 309.0516

AlogP: 2.59

#Rotatable Bonds: 5

Polar Surface Area: 93.57

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.21

CX Basic pKa: 2.93

CX LogP: 3.78

CX LogD: 1.09

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.88

Np Likeness Score: -1.15

References

1. NEZU Y, WADA N, SAITOH Y, TAKAHASHI S, MIYAZAWA T.  (1996)  Synthesis and Herbicidal Activity of Pyrimidinyl Salicylic and Thiosalicylic Acids,  21  (3): [10.1584/jpestics.21.293]

Source

Source(1):

• Scientific Literature