ID: ALA438266

Max Phase: Preclinical

Molecular Formula: C19H33N5

Molecular Weight: 331.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  NCCCNCCCCNCCCNC1=Nc2ccccc2CC1

Standard InChI:  InChI=1S/C19H33N5/c20-11-5-14-21-12-3-4-13-22-15-6-16-23-19-10-9-17-7-1-2-8-18(17)24-19/h1-2,7-8,21-22H,3-6,9-16,20H2,(H,23,24)

Standard InChI Key:  OZTTZJAWBGJXTN-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: 331.51

Molecular Weight (Monoisotopic): 331.2736

AlogP: 1.95

#Rotatable Bonds: 12

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: 10.62

CX LogP: 0.84

CX LogD: -6.77

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.44

Np Likeness Score: -0.12

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