ID: ALA2289310

Max Phase: Preclinical

Molecular Formula: C13H11N3O7

Molecular Weight: 321.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(OC)nc(Oc2cccc([N+](=O)[O-])c2C(=O)O)n1

Standard InChI:  InChI=1S/C13H11N3O7/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:  MHYNYCYXGYKAHD-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: 321.25

Molecular Weight (Monoisotopic): 321.0597

AlogP: 1.89

#Rotatable Bonds: 6

Polar Surface Area: 133.91

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 0.72

CX Basic pKa:

CX LogP: 2.29

CX LogD: -0.83

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.62

Np Likeness Score: -0.85

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