ID: ALA176800

Max Phase: Preclinical

Molecular Formula: C9H21N3O

Molecular Weight: 187.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)NCCCNCCCCN

Standard InChI:  InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13)

Standard InChI Key:  MQTAVJHICJWXBR-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

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

Properties

Molecular Weight: 187.29

Molecular Weight (Monoisotopic): 187.1685

AlogP: -0.16

#Rotatable Bonds: 8

Polar Surface Area: 67.15

Molecular Species: BASE

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.67

CX LogP: -1.33

CX LogD: -6.78

Aromatic Rings: 0

Heavy Atoms: 13

QED Weighted: 0.46

Np Likeness Score: -0.20

References

1. Dredar SA, Blankenship JW, Marchant PE, Manneh V, Fries DS..  (1989)  Design and synthesis of inhibitors of N8-acetylspermidine deacetylase.,  32  (5): [PMID:2709384] [10.1021/jm00125a010]

2. Hyvönen MT, Keinänen TA, Khomutov M, Simonian A, Weisell J, Kochetkov SN, Vepsäläinen J, Alhonen L, Khomutov AR..  (2011)  The use of novel C-methylated spermidine derivatives to investigate the regulation of polyamine metabolism.,  54  (13): [PMID:21639123] [10.1021/jm200293r]

3. Hyvönen MT, Weisell J, Khomutov AR, Alhonen L, Vepsäläinen J, Keinänen TA..  (2013)  Metabolism of triethylenetetramine and 1,12-diamino-3,6,9-triazadodecane by the spermidine/spermine-N(1)-acetyltransferase and thialysine acetyltransferase.,  41  (1): [PMID:23024204] [10.1124/dmd.112.047274]

Source

Source(1):

• Scientific Literature