ID: ALA2230063

Max Phase: Preclinical

Molecular Formula: C20H20N4O4

Molecular Weight: 380.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=[N+]([O-])c1cccc(/C=N/C2CCCCC2/N=C/c2cccc([N+](=O)[O-])c2)c1

Standard InChI:  InChI=1S/C20H20N4O4/c25-23(26)17-7-3-5-15(11-17)13-21-19-9-1-2-10-20(19)22-14-16-6-4-8-18(12-16)24(27)28/h3-8,11-14,19-20H,1-2,9-10H2/b21-13+,22-14+

Standard InChI Key:  BUVWLXJOISQWFF-JFMUQQRKSA-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: 4.35

#Rotatable Bonds: 6

Polar Surface Area: 111.00

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.13

CX LogP: 4.97

CX LogD: 4.96

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.42

Np Likeness Score: -0.65

References

1. Aggarwal N, Kumar R, Dureja P, Rawat DS..  (2009)  Schiff bases as potential fungicides and nitrification inhibitors.,  57  (18): [PMID:19702271] [10.1021/jf902035w]

Source

Source(1):

• Scientific Literature