N*1*-[4-(3-Amino-butylamino)-butyl]-butane-1,3-diamine

ID: ALA165579

Chembl Id: CHEMBL165579

Cas Number: 137946-03-3

PubChem CID: 3081835

Max Phase: Preclinical

Molecular Formula: C12H30N4

Molecular Weight: 230.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(N)CCNCCCCNCCC(C)N

Standard InChI:  InChI=1S/C12H30N4/c1-11(13)5-9-15-7-3-4-8-16-10-6-12(2)14/h11-12,15-16H,3-10,13-14H2,1-2H3

Standard InChI Key:  LXKFTCVCBKNJNM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA165579

   1-N-[4-(3-aminobutylamino)butyl]butane-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: 230.40

Molecular Weight (Monoisotopic): 230.2470

AlogP: 0.42

#Rotatable Bonds: 11

Polar Surface Area: 76.10

Molecular Species: BASE

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 10.87

CX LogP: -0.62

CX LogD: -8.30

Aromatic Rings: ┄

Heavy Atoms: 16

QED Weighted: 0.39

Np Likeness Score: 0.03

References

1. Lakanen JR, Coward JK, Pegg AE..  (1992)  alpha-Methyl polyamines: metabolically stable spermidine and spermine mimics capable of supporting growth in cells depleted of polyamines.,  35  (4): [PMID:1542099] [10.1021/jm00082a013]

2. Khomutov M, Hyvönen MT, Simonian A, Formanovsky AA, Mikhura IV, Chizhov AO, Kochetkov SN, Alhonen L, Vepsäläinen J, Keinänen TA, Khomutov AR..  (2019)  Unforeseen Possibilities To Investigate the Regulation of Polyamine Metabolism Revealed by Novel C-Methylated Spermine Derivatives.,  62  (24): [PMID:31765147] [10.1021/acs.jmedchem.9b01666]

Source

Source(1):

• Scientific Literature