ID: ALA2289340

Max Phase: Preclinical

Molecular Formula: C14H15N3O5

Molecular Weight: 305.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNc1ccc(Oc2nc(OC)cc(OC)n2)c(C(=O)O)c1

Standard InChI:  InChI=1S/C14H15N3O5/c1-15-8-4-5-10(9(6-8)13(18)19)22-14-16-11(20-2)7-12(17-14)21-3/h4-7,15H,1-3H3,(H,18,19)

Standard InChI Key:  CFLCZUBTNVLOPF-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: 305.29

Molecular Weight (Monoisotopic): 305.1012

AlogP: 2.03

#Rotatable Bonds: 6

Polar Surface Area: 102.80

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.28

CX Basic pKa: 5.43

CX LogP: 1.00

CX LogD: -0.75

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.84

Np Likeness Score: -0.78

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