N*1*-(8-Amino-octyl)-octane-1,8-diamine

ID: ALA102267

Chembl Id: CHEMBL102267

Cas Number: 39202-36-3

PubChem CID: 10199351

Max Phase: Preclinical

Molecular Formula: C16H37N3

Molecular Weight: 271.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NCCCCCCCCNCCCCCCCCN

Standard InChI:  InChI=1S/C16H37N3/c17-13-9-5-1-3-7-11-15-19-16-12-8-4-2-6-10-14-18/h19H,1-18H2

Standard InChI Key:  ZWZITQBHEXYRNP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA102267

   Bis(8-aminooctyl)amine

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

Calculated Properties

Molecular Weight: 271.49

Molecular Weight (Monoisotopic): 271.2987

AlogP: 3.17

#Rotatable Bonds: 16

Polar Surface Area: 64.07

Molecular Species: BASE

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.95

CX LogP: 2.92

CX LogD: -5.28

Aromatic Rings: ┄

Heavy Atoms: 19

QED Weighted: 0.38

Np Likeness Score: 0.14

References

1. Lee YB, Park MH, Folk JE..  (1995)  Diamine and triamine analogs and derivatives as inhibitors of deoxyhypusine synthase: synthesis and biological activity.,  38  (16): [PMID:7636868] [10.1021/jm00016a008]

Source

Source(1):

• Scientific Literature