General Information of the Compound
Compound ID
CP0376706
Compound Name
(2S)-1-(1H-imidazol-5-yl)propan-2-amine
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Synonyms
(S)-alpha-MeHA
(S)-alpha-methylhistamine
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Structure
Formula
C6H11N3
Molecular Weight
125.175
Canonical SMILES
C[C@H](N)Cc1cnc[nH]1
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InChI
InChI=1S/C6H11N3/c1-5(7)2-6-3-8-4-9-6/h3-5H,2,7H2,1H3,(H,8,9)/t5-/m0/s1
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InChIKey
XNQIOISZPFVUFG-YFKPBYRVSA-N
Physicochemical Property
logP
0.2994
Rotatable Bonds
2
Heavy Atom Count
9
Polar Areas
54.7
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Complexity
9

"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: 6603865
ChEMBL ID
CHEMBL11919
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: PT01194, Histamine H3 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000074 SK-N-MC Homo sapiens (Human)  2
1
EC50 = 10 nM
   TI
   LI
   LO
   TS
2
Ki = 63.1 nM
   TI
   LI
   LO
   TS
CL000025 HEK-293T Homo sapiens (Human)  1
1
Ki = 398.11 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 1621.81 nM
   TI
   LI
   LO
   TS
Protein ID: PT01711, Histamine H4 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000074 SK-N-MC Homo sapiens (Human)  1
1
EC50 = 12589.25 nM
   TI
   LI
   LO
   TS
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
Ki = 3981.07 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( (S)-alpha-methylhistamine )
Drug Name (S)-alpha-methylhistamine
Target(s)
Histamine H4 receptor (H4R)
Agonist
Histamine H3 receptor (H3R)
Agonist