ID: ALA2296992

Max Phase: Preclinical

Molecular Formula: C28H22N4

Molecular Weight: 414.51

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C28H22N4/c1-3-9-21(10-4-1)15-20-25(22-11-5-2-6-12-22)32-31-24-18-16-23(17-19-24)28-29-26-13-7-8-14-27(26)30-28/h1-20,31H,(H,29,30)/b20-15+,32-25-

Standard InChI Key:  BKZKZCSIDWKTJR-SGGGGGANSA-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: 414.51

Molecular Weight (Monoisotopic): 414.1844

AlogP: 6.76

#Rotatable Bonds: 6

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: 5.69

CX LogP: 7.32

CX LogD: 7.31

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.24

Np Likeness Score: -0.79

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