N*1*-(4-Propylamino-butyl)-butane-1,4-diamine

ID: ALA33920

Chembl Id: CHEMBL33920

PubChem CID: 9920671

Max Phase: Preclinical

Molecular Formula: C11H27N3

Molecular Weight: 201.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCNCCCCNCCCCN

Standard InChI:  InChI=1S/C11H27N3/c1-2-8-13-10-5-6-11-14-9-4-3-7-12/h13-14H,2-12H2,1H3

Standard InChI Key:  RBRIPAXVKKFZJB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA33920

   N'-[4-(propylamino)butyl]butane-1,4-diamine

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: 201.36

Molecular Weight (Monoisotopic): 201.2205

AlogP: 1.09

#Rotatable Bonds: 11

Polar Surface Area: 50.08

Molecular Species: BASE

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 11.11

CX LogP: 0.68

CX LogD: -7.89

Aromatic Rings: ┄

Heavy Atoms: 14

QED Weighted: 0.44

Np Likeness Score: 0.09

References

1. Bergeron RJ, Feng Y, Weimar WR, McManis JS, Dimova H, Porter C, Raisler B, Phanstiel O..  (1997)  A comparison of structure-activity relationships between spermidine and spermine analogue antineoplastics.,  40  (10): [PMID:9154970] [10.1021/jm960849j]

2. Wang C, Delcros JG, Biggerstaff J, Phanstiel O..  (2003)  Synthesis and biological evaluation of N1-(anthracen-9-ylmethyl)triamines as molecular recognition elements for the polyamine transporter.,  46  (13): [PMID:12801230] [10.1021/jm030028w]

Source

Source(1):

• Scientific Literature