ID: ALA2228616

Max Phase: Preclinical

Molecular Formula: C19H16Cl2N4O2

Molecular Weight: 403.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCn1cc(C(=O)N/N=C/c2c(Cl)cccc2Cl)c(=O)c2ccc(C)nc21

Standard InChI:  InChI=1S/C19H16Cl2N4O2/c1-3-25-10-14(17(26)12-8-7-11(2)23-18(12)25)19(27)24-22-9-13-15(20)5-4-6-16(13)21/h4-10H,3H2,1-2H3,(H,24,27)/b22-9+

Standard InChI Key:  DHBZTGIXQDCOGF-LSFURLLWSA-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: 403.27

Molecular Weight (Monoisotopic): 402.0650

AlogP: 3.80

#Rotatable Bonds: 4

Polar Surface Area: 76.35

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.70

CX Basic pKa: 4.72

CX LogP: 3.78

CX LogD: 3.78

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.53

Np Likeness Score: -1.82

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