ID: ALA199878

Max Phase: Preclinical

Molecular Formula: C25H37N5

Molecular Weight: 407.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNc1ccc(C2c3ccccc3N=C(NCCCNCCCCN)C2(C)C)cc1

Standard InChI:  InChI=1S/C25H37N5/c1-25(2)23(19-11-13-20(27-3)14-12-19)21-9-4-5-10-22(21)30-24(25)29-18-8-17-28-16-7-6-15-26/h4-5,9-14,23,27-28H,6-8,15-18,26H2,1-3H3,(H,29,30)

Standard InChI Key:  LIFMZQDUSYOJSJ-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: 407.61

Molecular Weight (Monoisotopic): 407.3049

AlogP: 4.24

#Rotatable Bonds: 10

Polar Surface Area: 74.47

Molecular Species: BASE

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.35

CX LogP: 3.14

CX LogD: -2.91

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.44

Np Likeness Score: 0.13

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