ID: ALA2228617

Max Phase: Preclinical

Molecular Formula: C19H18N4O4

Molecular Weight: 366.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCn1cc(C(=O)N/N=C/c2ccc(O)cc2O)c(=O)c2ccc(C)nc21

Standard InChI:  InChI=1S/C19H18N4O4/c1-3-23-10-15(17(26)14-7-4-11(2)21-18(14)23)19(27)22-20-9-12-5-6-13(24)8-16(12)25/h4-10,24-25H,3H2,1-2H3,(H,22,27)/b20-9+

Standard InChI Key:  PMBSUIAUZUIBJW-AWQFTUOYSA-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: 366.38

Molecular Weight (Monoisotopic): 366.1328

AlogP: 1.90

#Rotatable Bonds: 4

Polar Surface Area: 116.81

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.63

CX Basic pKa: 4.72

CX LogP: 1.96

CX LogD: 1.94

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.48

Np Likeness Score: -1.22

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