ID: ALA2228731

Max Phase: Preclinical

Molecular Formula: C19H18N4O3

Molecular Weight: 350.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCn1cc(C(=O)N/N=C/c2ccc(O)cc2)c(=O)c2ccc(C)nc21

Standard InChI:  InChI=1S/C19H18N4O3/c1-3-23-11-16(17(25)15-9-4-12(2)21-18(15)23)19(26)22-20-10-13-5-7-14(24)8-6-13/h4-11,24H,3H2,1-2H3,(H,22,26)/b20-10+

Standard InChI Key:  AJSHZYXYMXVQEF-KEBDBYFISA-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: 350.38

Molecular Weight (Monoisotopic): 350.1379

AlogP: 2.19

#Rotatable Bonds: 4

Polar Surface Area: 96.58

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.11

CX Basic pKa: 4.72

CX LogP: 2.27

CX LogD: 2.26

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.56

Np Likeness Score: -1.44

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