N-Ethyl-N'-(3-ethylamino-propyl)-butane-1,4-diamine

ID: ALA18027

Chembl Id: CHEMBL18027

Cas Number: 97141-40-7

PubChem CID: 130340

Max Phase: Preclinical

Molecular Formula: C11H27N3

Molecular Weight: 201.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCNCCCCNCCCNCC

Standard InChI:  InChI=1S/C11H27N3/c1-3-12-8-5-6-9-14-11-7-10-13-4-2/h12-14H,3-11H2,1-2H3

Standard InChI Key:  OPGANUOFXWVURM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA18027

   1,4-Butanediamine, N-ethyl-N'-(3-(ethylamino)propyl)-

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: 0.97

#Rotatable Bonds: 11

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: 10.92

CX LogP: 0.43

CX LogD: -6.47

Aromatic Rings: ┄

Heavy Atoms: 14

QED Weighted: 0.44

Np Likeness Score: -0.13

References

1. Bergeron RJ, Neims AH, McManis JS, Hawthorne TR, Vinson JR, Bortell R, Ingeno MJ..  (1988)  Synthetic polyamine analogues as antineoplastics.,  31  (6): [PMID:3373487] [10.1021/jm00401a019]

2. 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]

3. Casero RA, Woster PM..  (2001)  Terminally alkylated polyamine analogues as chemotherapeutic agents.,  44  (1): [PMID:11141084] [10.1021/jm000084m]

Source

Source(1):

• Scientific Literature