ID: ALA2261509

Max Phase: Preclinical

Molecular Formula: C16H16N2

Molecular Weight: 236.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(/C=C/c1ccccc1)=N\Nc1ccccc1

Standard InChI:  InChI=1S/C16H16N2/c1-14(12-13-15-8-4-2-5-9-15)17-18-16-10-6-3-7-11-16/h2-13,18H,1H3/b13-12+,17-14+

Standard InChI Key:  ZIKCEPRFGILSQT-MIFVOYFBSA-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: 236.32

Molecular Weight (Monoisotopic): 236.1313

AlogP: 4.19

#Rotatable Bonds: 4

Polar Surface Area: 24.39

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.79

CX LogP: 4.58

CX LogD: 4.57

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.62

Np Likeness Score: -0.58

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