N*1*,N*4*-Bis-(3-ethylamino-propyl)-butane-1,2,4-triamine

ID: ALA364961

Chembl Id: CHEMBL364961

PubChem CID: 11208063

Max Phase: Preclinical

Molecular Formula: C14H35N5

Molecular Weight: 273.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCNCCCNCCC(N)CNCCCNCC

Standard InChI:  InChI=1S/C14H35N5/c1-3-16-8-5-10-18-12-7-14(15)13-19-11-6-9-17-4-2/h14,16-19H,3-13,15H2,1-2H3

Standard InChI Key:  JHKFBFYCWKXNIG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA364961

   1-N,4-N-bis[3-(ethylamino)propyl]butane-1,2,4-triamine

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: 273.47

Molecular Weight (Monoisotopic): 273.2892

AlogP: -0.12

#Rotatable Bonds: 15

Polar Surface Area: 74.14

Molecular Species: BASE

HBA: 5

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 10.71

CX LogP: -1.13

CX LogD: -8.63

Aromatic Rings: ┄

Heavy Atoms: 19

QED Weighted: 0.27

Np Likeness Score: 0.09

References

1. Bergeron RJ, Huang G, McManis JS, Yao H, Nguyen JN..  (2005)  Synthesis and biological evaluation of aminopolyamines.,  48  (9): [PMID:15857111] [10.1021/jm050024m]

Source

Source(1):

• Scientific Literature