ID: ALA2228732

Max Phase: Preclinical

Molecular Formula: C20H20N4O3

Molecular Weight: 364.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCn1cc(C(=O)N/N=C/c2cccc(OC)c2)c(=O)c2ccc(C)nc21

Standard InChI:  InChI=1S/C20H20N4O3/c1-4-24-12-17(18(25)16-9-8-13(2)22-19(16)24)20(26)23-21-11-14-6-5-7-15(10-14)27-3/h5-12H,4H2,1-3H3,(H,23,26)/b21-11+

Standard InChI Key:  FBYQBBADDFPLLE-SRZZPIQSSA-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: 364.41

Molecular Weight (Monoisotopic): 364.1535

AlogP: 2.50

#Rotatable Bonds: 5

Polar Surface Area: 85.58

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.71

CX Basic pKa: 4.72

CX LogP: 2.41

CX LogD: 2.41

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.56

Np Likeness Score: -1.71

References

1. Aggarwal N, Kumar R, Srivastva C, Dureja P, Khurana JM..  (2010)  Synthesis of nalidixic acid based hydrazones as novel pesticides.,  58  (5): [PMID:20131903] [10.1021/jf904144e]

Source

Source(1):

• Scientific Literature