ID: ALA2316315

Max Phase: Preclinical

Molecular Formula: C22H18N8

Molecular Weight: 394.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  N=C(Nc1ccc(-c2ccc(NC(=N)c3cnccn3)cc2)cc1)c1cnccn1

Standard InChI:  InChI=1S/C22H18N8/c23-21(19-13-25-9-11-27-19)29-17-5-1-15(2-6-17)16-3-7-18(8-4-16)30-22(24)20-14-26-10-12-28-20/h1-14H,(H2,23,29)(H2,24,30)

Standard InChI Key:  COQJQPYQZUAADF-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: 394.44

Molecular Weight (Monoisotopic): 394.1654

AlogP: 3.81

#Rotatable Bonds: 5

Polar Surface Area: 123.32

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.80

CX LogP: 1.73

CX LogD: 1.73

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.30

Np Likeness Score: -0.65

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