ID: ALA2289315

Max Phase: Preclinical

Molecular Formula: C14H13ClN2O4

Molecular Weight: 308.72

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(OC)nc(Cc2cccc(Cl)c2C(=O)O)n1

Standard InChI:  InChI=1S/C14H13ClN2O4/c1-20-11-7-12(21-2)17-10(16-11)6-8-4-3-5-9(15)13(8)14(18)19/h3-5,7H,6H2,1-2H3,(H,18,19)

Standard InChI Key:  CZPIEWZXXRONOW-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: 308.72

Molecular Weight (Monoisotopic): 308.0564

AlogP: 2.44

#Rotatable Bonds: 5

Polar Surface Area: 81.54

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.59

CX Basic pKa: 3.87

CX LogP: 2.06

CX LogD: -0.20

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.91

Np Likeness Score: -0.76

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