ID: ALA2316052

Max Phase: Preclinical

Molecular Formula: C22H32N8

Molecular Weight: 408.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  N=C(NCCCN1CCN(CCCNC(=N)c2ccccn2)CC1)c1ccccn1

Standard InChI:  InChI=1S/C22H32N8/c23-21(19-7-1-3-9-25-19)27-11-5-13-29-15-17-30(18-16-29)14-6-12-28-22(24)20-8-2-4-10-26-20/h1-4,7-10H,5-6,11-18H2,(H2,23,27)(H2,24,28)

Standard InChI Key:  NDKJXDNCAVZVKY-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: 408.55

Molecular Weight (Monoisotopic): 408.2750

AlogP: 1.40

#Rotatable Bonds: 10

Polar Surface Area: 104.02

Molecular Species: BASE

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.01

CX LogP: 0.49

CX LogD: -2.68

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.27

Np Likeness Score: -0.82

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