General Information of the Compound
Compound ID
CP0503394
Compound Name
(S)-1-{2-[4-(4-Carbamoyl-phenyl)-piperazin-1-yl]-ethyl}-isochroman-6-carboxylic acid methylamide
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Synonyms
(1S)-1-[2-[4-[4-(AMINOCARBONYL)PHENYL]-1-PIPERAZINYL]ETHYL]-3,4-DIHYDRO-N-METHYL-1H-2-BENZOPYRAN-6-CARBOXAMIDE
187665-65-2
1H-2-Benzopyran-6-carboxamide, 1-(2-(4-(4-(aminocarbonyl)phenyl)-1-piperazinyl)ethyl)-3,4-dihydro-N-methyl-, (1S)-
AKOS024456892
B54P1BQ73L
B6906
BDBM50136471
CHEMBL441095
CTK8E8481
DTXSID00431734
J-012076
KB-275102
MolPort-023-276-296
NCGC00378553-01
PNU 142633
PNU-142633
PNU-142633F
RT-015081
SCHEMBL6871704
UNII-B54P1BQ73L
ZINC13587959
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Structure
Formula
C24H30N4O3
Molecular Weight
422.529
Canonical SMILES
CNC(=O)c1ccc2[C@H](CCN3CCN(CC3)c3ccc(cc3)C(N)=O)OCCc2c1
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InChI
InChI=1S/C24H30N4O3/c1-26-24(30)19-4-7-21-18(16-19)9-15-31-22(21)8-10-27-11-13-28(14-12-27)20-5-2-17(3-6-20)23(25)29/h2-7,16,22H,8-15H2,1H3,(H2,25,29)(H,26,30)/t22-/m0/s1
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InChIKey
PNTVCCRNJOGKGA-QFIPXVFZSA-N
Physicochemical Property
logP
1.9712
Rotatable Bonds
6
Heavy Atom Count
31
Polar Areas
87.9
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
31

"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: 9845148
SID: 14807095
ChEMBL ID
CHEMBL441095
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
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
Ki = 4.6 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( PNU-142633 )
Drug Name PNU-142633
Company Pharmacia & Upjohn Inc
Indication
Migraine
Discontinued in Phase 2
Target(s)
5-HT 1D receptor (HTR1D)
 Target Info 
Agonist