ID: ALA2228620

Max Phase: Preclinical

Molecular Formula: C20H20N4O4

Molecular Weight: 380.40

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C20H20N4O4/c1-4-24-11-15(18(26)14-7-5-12(2)22-19(14)24)20(27)23-21-10-13-6-8-16(25)17(9-13)28-3/h5-11,25H,4H2,1-3H3,(H,23,27)/b21-10+

Standard InChI Key:  UNNWTIUJWANGFL-UFFVCSGVSA-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: 380.40

Molecular Weight (Monoisotopic): 380.1485

AlogP: 2.20

#Rotatable Bonds: 5

Polar Surface Area: 105.81

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.59

CX Basic pKa: 4.72

CX LogP: 2.11

CX LogD: 2.11

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.52

Np Likeness Score: -1.23

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