N*1*-(3-Ethylamino-propyl)-propane-1,3-diamine

ID: ALA37901

Chembl Id: CHEMBL37901

Cas Number: 10563-25-4

PubChem CID: 9855554

Max Phase: Preclinical

Molecular Formula: C8H21N3

Molecular Weight: 159.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCNCCCNCCCN

Standard InChI:  InChI=1S/C8H21N3/c1-2-10-7-4-8-11-6-3-5-9/h10-11H,2-9H2,1H3

Standard InChI Key:  COEXCVHNZDHXTR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA37901

   N'-[3-(ethylamino)propyl]propane-1,3-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: 159.28

Molecular Weight (Monoisotopic): 159.1735

AlogP: -0.08

#Rotatable Bonds: 8

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: 10.55

CX LogP: -0.88

CX LogD: -6.01

Aromatic Rings: ┄

Heavy Atoms: 11

QED Weighted: 0.43

Np Likeness Score: 0.12

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