ID: ALA2296991

Max Phase: Preclinical

Molecular Formula: C23H20N4

Molecular Weight: 352.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(/C=C/c1ccccc1)=N\Nc1ccc(-c2nc3ccccc3[nH]2)cc1

Standard InChI:  InChI=1S/C23H20N4/c1-17(11-12-18-7-3-2-4-8-18)26-27-20-15-13-19(14-16-20)23-24-21-9-5-6-10-22(21)25-23/h2-16,27H,1H3,(H,24,25)/b12-11+,26-17+

Standard InChI Key:  NBCMFVVRQLPTLM-YXAHNRLDSA-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: 352.44

Molecular Weight (Monoisotopic): 352.1688

AlogP: 5.73

#Rotatable Bonds: 5

Polar Surface Area: 53.07

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.61

CX Basic pKa: 5.73

CX LogP: 5.89

CX LogD: 5.88

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.36

Np Likeness Score: -0.90

References

1. 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