General Information of the Compound
Compound ID
CP0740002
Compound Name
SID56462982
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Synonyms
56897-53-1
A-alaninamide
AC1L1DZE
AC1Q5P6Q
BPBio1_000446
BSPBio_000404
CARCININE
CHEBI:95262
CHEMBL461024
CTK8C1268
Carcinine
KSC921E6R
Lopac-C-2321
Lopac0_000210
MLS002153803
N-(2-(1H-Imidazol-5-yl)ethyl)-3-aminopropanamide
N-[2-(1H-imidazol-5-yl)ethyl]-beta-alaninamide
N-beta-alanylhistamine
Prestwick0_000422
Prestwick1_000422
Prestwick2_000422
Prestwick3_000422
SCHEMBL19051459
SCHEMBL2819350
SPBio_002343
UNII-WIV0W167TC
WIV0W167TC
beta-Alanylhistamine
beta-alaninylhistamine
n-[2-(1h-imidazol-5-yl)ethyl]-
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Structure
Formula
C8H14N4O
Molecular Weight
182.227
Canonical SMILES
NCCC(=O)NCCc1c[nH]cn1
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InChI
InChI=1S/C8H14N4O/c9-3-1-8(13)11-4-2-7-5-10-6-12-7/h5-6H,1-4,9H2,(H,10,12)(H,11,13)
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InChIKey
ANRUJJLGVODXIK-UHFFFAOYSA-N
Physicochemical Property
logP
-0.5828
Rotatable Bonds
5
Heavy Atom Count
13
Polar Areas
83.8
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
3
Complexity
13

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 2574
SID: 14772774
ChEMBL ID
CHEMBL461024
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT06109, Geminin
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000015 SW480
 Cell Line Info 
Homo sapiens (Human)  1
1
Potency ~ 5.2 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT01173, Histamine H3 receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000049 C6
 Cell Line Info 
Rattus norvegicus (Rat)  1
1
Ki = 294 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( CARCININE )
Drug Name CARCININE
Target(s)
Histamine H3 receptor (H3R)
 Target Info 
Inhibitor