General Information of the Compound
Compound ID
CP0899791
Compound Name
2-{3-[(3,4-Dihydro-2H-chromen-2-ylmethyl)amino]propyl}-tetrahydro-1H-pyrrolo[1,2-c]imidazole-1,3(2H)-dione Hydrochloride
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Structure
Formula
C19H26ClN3O3
Molecular Weight
379.888
Canonical SMILES
Cl.O=C1C2CCCN2C(=O)N1CCCNCC1CCc2ccccc2O1
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InChI
InChI=1S/C19H25N3O3.ClH/c23-18-16-6-3-11-21(16)19(24)22(18)12-4-10-20-13-15-9-8-14-5-1-2-7-17(14)25-15;/h1-2,5,7,15-16,20H,3-4,6,8-13H2;1H
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InChIKey
RQYBASXMSRKLCZ-UHFFFAOYSA-N
Physicochemical Property
logP
2.2083
Rotatable Bonds
6
Heavy Atom Count
26
Polar Areas
61.88
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
26

"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: 56850794
SID: 135382515
ChEMBL ID
CHEMBL1926750
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: PT00819, 5-hydroxytryptamine receptor 1A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
EC50 = 23.3 nM
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