ID: ALA2228720

Max Phase: Preclinical

Molecular Formula: C22H24N4O5

Molecular Weight: 424.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCn1cc(C(=O)N/N=C/c2cc(OC)c(OC)c(OC)c2)c(=O)c2ccc(C)nc21

Standard InChI:  InChI=1S/C22H24N4O5/c1-6-26-12-16(19(27)15-8-7-13(2)24-21(15)26)22(28)25-23-11-14-9-17(29-3)20(31-5)18(10-14)30-4/h7-12H,6H2,1-5H3,(H,25,28)/b23-11+

Standard InChI Key:  REYXKRZPIOLFKN-FOKLQQMPSA-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: 424.46

Molecular Weight (Monoisotopic): 424.1747

AlogP: 2.51

#Rotatable Bonds: 7

Polar Surface Area: 104.04

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.71

CX Basic pKa: 4.72

CX LogP: 2.10

CX LogD: 2.10

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.46

Np Likeness Score: -1.26

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