ID: ALA2289060

Max Phase: Preclinical

Molecular Formula: C13H11N3O6S

Molecular Weight: 337.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(OC)nc(Sc2cccc([N+](=O)[O-])c2C(=O)O)n1

Standard InChI:  InChI=1S/C13H11N3O6S/c1-21-9-6-10(22-2)15-13(14-9)23-8-5-3-4-7(16(19)20)11(8)12(17)18/h3-6H,1-2H3,(H,17,18)

Standard InChI Key:  KPDIMNDFNNAMSO-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: 337.31

Molecular Weight (Monoisotopic): 337.0369

AlogP: 2.25

#Rotatable Bonds: 6

Polar Surface Area: 124.68

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.65

CX Basic pKa: 0.18

CX LogP: 1.96

CX LogD: -0.14

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.48

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