General Information of the Compound
Compound ID
CP0460183
Compound Name
Benzyl-[(3S,5R)-5-(5-imidazol-1-yl-1H-indol-3-ylmethyl)-1-methyl-pyrrolidin-3-ylmethyl]-cyanamide
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Structure
Formula
C26H28N6
Molecular Weight
424.552
Canonical SMILES
CN1C[C@@H](CN(Cc2ccccc2)C#N)C[C@@H]1Cc1c[nH]c2ccc(cc12)-n1ccnc1
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InChI
InChI=1S/C26H28N6/c1-30-15-21(17-31(18-27)16-20-5-3-2-4-6-20)11-24(30)12-22-14-29-26-8-7-23(13-25(22)26)32-10-9-28-19-32/h2-10,13-14,19,21,24,29H,11-12,15-17H2,1H3/t21-,24+/m0/s1
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InChIKey
SMNOKNRMZFBNMY-XUZZJYLKSA-N
Physicochemical Property
logP
4.19968
Rotatable Bonds
7
Heavy Atom Count
32
Polar Areas
63.88
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
32

"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: 44318323
ChEMBL ID
CHEMBL310061
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: PT00827, 5-hydroxytryptamine receptor 1D
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 3.3 nM
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