ID: ALA433988

Max Phase: Preclinical

Molecular Formula: C22H30N4

Molecular Weight: 350.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(c1ccccc1)C1c2ccccc2N=C(NCCCCN)C1(C)C

Standard InChI:  InChI=1S/C22H30N4/c1-22(2)20(26(3)17-11-5-4-6-12-17)18-13-7-8-14-19(18)25-21(22)24-16-10-9-15-23/h4-8,11-14,20H,9-10,15-16,23H2,1-3H3,(H,24,25)

Standard InChI Key:  PSUQUCUASWFFCH-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: 350.51

Molecular Weight (Monoisotopic): 350.2470

AlogP: 4.26

#Rotatable Bonds: 6

Polar Surface Area: 53.65

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.91

CX LogP: 4.08

CX LogD: 1.04

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.77

Np Likeness Score: -0.24

References

1. Delcros JG, Tomasi S, Duhieu S, Foucault M, Martin B, Le Roch M, Eifler-Lima V, Renault J, Uriac P..  (2006)  Effect of polyamine homologation on the transport and biological properties of heterocyclic amidines.,  49  (1): [PMID:16392808] [10.1021/jm050018q]

Source

Source(1):

• Scientific Literature