ID: ALA2228618

Max Phase: Preclinical

Molecular Formula: C21H22N4O4

Molecular Weight: 394.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCn1cc(C(=O)N/N=C/c2ccc(OC)cc2OC)c(=O)c2ccc(C)nc21

Standard InChI:  InChI=1S/C21H22N4O4/c1-5-25-12-17(19(26)16-9-6-13(2)23-20(16)25)21(27)24-22-11-14-7-8-15(28-3)10-18(14)29-4/h6-12H,5H2,1-4H3,(H,24,27)/b22-11+

Standard InChI Key:  KMBMRPABFPIUNT-SSDVNMTOSA-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: 394.43

Molecular Weight (Monoisotopic): 394.1641

AlogP: 2.51

#Rotatable Bonds: 6

Polar Surface Area: 94.81

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.70

CX Basic pKa: 4.72

CX LogP: 2.26

CX LogD: 2.25

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.51

Np Likeness Score: -1.49

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