ID: ALA2261508

Max Phase: Preclinical

Molecular Formula: C21H16N4O4

Molecular Weight: 388.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=[N+]([O-])c1ccc(N/N=C(/C=C/c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1

Standard InChI:  InChI=1S/C21H16N4O4/c26-24(27)18-12-14-20(21(15-18)25(28)29)23-22-19(17-9-5-2-6-10-17)13-11-16-7-3-1-4-8-16/h1-15,23H/b13-11+,22-19-

Standard InChI Key:  DOFSKZGGZIADCE-QDRLFBGFSA-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: 388.38

Molecular Weight (Monoisotopic): 388.1172

AlogP: 5.03

#Rotatable Bonds: 7

Polar Surface Area: 110.67

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.11

CX Basic pKa: 4.33

CX LogP: 6.54

CX LogD: 6.53

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.35

Np Likeness Score: -0.98

References

1. Begum NA, Roy N, Laskar RA, Roy K.  (2011)  Mosquito larvicidal studies of some chalcone analogues and their derived products: structureactivity relationship analysis,  20  (2): [10.1007/s00044-010-9305-6]

2. Rudrapal M, Satyanandam RS, Swaroopini TS, Lakshmi TN, Jaha SK, Zaheera S.  (2013)  Synthesis and antibacterial activity of some new hydrazones,  22  (6): [10.1007/s00044-012-0278-5]

Source

Source(1):

• Scientific Literature