N*1*-(4-Amino-butyl)-pentane-1,5-diamine

ID: ALA34476

Chembl Id: CHEMBL34476

Cas Number: 62572-78-5

PubChem CID: 10176330

Max Phase: Preclinical

Molecular Formula: C9H23N3

Molecular Weight: 173.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NCCCCCNCCCCN

Standard InChI:  InChI=1S/C9H23N3/c10-6-2-1-4-8-12-9-5-3-7-11/h12H,1-11H2

Standard InChI Key:  XHRDTOGCOTXOLX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA34476

   1,5-Pentanediamine, N-(4-aminobutyl)-

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: 173.30

Molecular Weight (Monoisotopic): 173.1892

AlogP: 0.44

#Rotatable Bonds: 9

Polar Surface Area: 64.07

Molecular Species: BASE

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.94

CX LogP: -0.19

CX LogD: -8.38

Aromatic Rings: ┄

Heavy Atoms: 12

QED Weighted: 0.44

Np Likeness Score: 0.23

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. Bergeron RJ, Weimar WR, Müller R, Zimmerman CO, McCosar BH, Yao H, Smith RE..  (1998)  Effect of polyamine analogues on hypusine content in JURKAT T-cells.,  41  (20): [PMID:9748365] [10.1021/jm980390o]

Source

Source(1):

• Scientific Literature