General Information of the Compound
Compound ID
CP0077913
Compound Name
5-chloro-6-(4-methylpiperazin-1-yl)-N-(4-pyridin-4-ylnaphthalen-1-yl)-2,3-dihydroindole-1-carboxamide
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Synonyms
SB 272183
SB-272183
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Structure
Formula
C29H28ClN5O
Molecular Weight
498.03
Canonical SMILES
CN1CCN(CC1)c1cc2N(CCc2cc1Cl)C(=O)Nc1ccc(-c2ccncc2)c2ccccc12
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InChI
InChI=1S/C29H28ClN5O/c1-33-14-16-34(17-15-33)28-19-27-21(18-25(28)30)10-13-35(27)29(36)32-26-7-6-22(20-8-11-31-12-9-20)23-4-2-3-5-24(23)26/h2-9,11-12,18-19H,10,13-17H2,1H3,(H,32,36)
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InChIKey
DAPBIPAGJXKFCI-UHFFFAOYSA-N
Physicochemical Property
logP
5.9016
Rotatable Bonds
3
Heavy Atom Count
36
Polar Areas
51.71
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
36

"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: 9870500
SID: 14835508
ChEMBL ID
CHEMBL191971
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
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 19.05 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 3.981 nM
2 Ki = 10 nM
Clinical Information about the Compound
Drug 1 ( SB 272183 )
Drug Name SB 272183
Target(s)
5-HT 1B receptor (HTR1B)
Antagonist
5-HT 1D receptor (HTR1D)
Antagonist
5-HT 1A receptor (HTR1A)
Antagonist