N-Ethyl-N'-(4-ethylamino-butyl)-pentane-1,5-diamine

ID: ALA37864

Chembl Id: CHEMBL37864

PubChem CID: 10130796

Max Phase: Preclinical

Molecular Formula: C13H31N3

Molecular Weight: 229.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCNCCCCCNCCCCNCC

Standard InChI:  InChI=1S/C13H31N3/c1-3-14-10-6-5-7-12-16-13-9-8-11-15-4-2/h14-16H,3-13H2,1-2H3

Standard InChI Key:  YKQNIYDYPHOTQA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA37864

   N-ethyl-N'-[4-(ethylamino)butyl]pentane-1,5-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: 229.41

Molecular Weight (Monoisotopic): 229.2518

AlogP: 1.75

#Rotatable Bonds: 13

Polar Surface Area: 36.09

Molecular Species: BASE

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 11.15

CX LogP: 1.39

CX LogD: -7.46

Aromatic Rings: ┄

Heavy Atoms: 16

QED Weighted: 0.42

Np Likeness Score: -0.02

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]

Source

Source(1):

• Scientific Literature