ID: ALA2289311

Max Phase: Preclinical

Molecular Formula: C17H15N3O5

Molecular Weight: 341.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(OC)nc(Oc2cccc(-n3cccc3)c2C(=O)O)n1

Standard InChI:  InChI=1S/C17H15N3O5/c1-23-13-10-14(24-2)19-17(18-13)25-12-7-5-6-11(15(12)16(21)22)20-8-3-4-9-20/h3-10H,1-2H3,(H,21,22)

Standard InChI Key:  HWMRSTZHOPPCIH-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: 341.32

Molecular Weight (Monoisotopic): 341.1012

AlogP: 2.78

#Rotatable Bonds: 6

Polar Surface Area: 95.70

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.06

CX Basic pKa: 0.03

CX LogP: 3.72

CX LogD: 0.26

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.74

Np Likeness Score: -0.88

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