ID: ALA2311587

Max Phase: Preclinical

Molecular Formula: C24H20N6

Molecular Weight: 392.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  N=C(Nc1ccc(-c2ccc(NC(=N)c3ccncc3)cc2)cc1)c1ccncc1

Standard InChI:  InChI=1S/C24H20N6/c25-23(19-9-13-27-14-10-19)29-21-5-1-17(2-6-21)18-3-7-22(8-4-18)30-24(26)20-11-15-28-16-12-20/h1-16H,(H2,25,29)(H2,26,30)

Standard InChI Key:  PBJNRDGELJSZLT-UHFFFAOYSA-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: 392.47

Molecular Weight (Monoisotopic): 392.1749

AlogP: 5.02

#Rotatable Bonds: 5

Polar Surface Area: 97.54

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.00

CX LogP: 3.39

CX LogD: 2.45

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.28

Np Likeness Score: -0.51

References

1. Arya S, Kumar N, Roy P, Sondhi SM..  (2013)  Synthesis of amidine and bis amidine derivatives and their evaluation for anti-inflammatory and anticancer activity.,  59  [PMID:23202484] [10.1016/j.ejmech.2012.10.046]

Source

Source(1):

• Scientific Literature