General Information of the Compound
Compound ID
CP0468878
Compound Name
N-[(3R)-4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]-3-fluorobutyl]-1H-indole-2-carboxamide
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Structure
Formula
C26H32ClFN4O2
Molecular Weight
487.019
Canonical SMILES
CCc1cc(Cl)c(OC)c(c1)N1CCN(C[C@H](F)CCNC(=O)c2cc3ccccc3[nH]2)CC1
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InChI
InChI=1S/C26H32ClFN4O2/c1-3-18-14-21(27)25(34-2)24(15-18)32-12-10-31(11-13-32)17-20(28)8-9-29-26(33)23-16-19-6-4-5-7-22(19)30-23/h4-7,14-16,20,30H,3,8-13,17H2,1-2H3,(H,29,33)/t20-/m1/s1
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InChIKey
CSFWIRRKNFTOOA-HXUWFJFHSA-N
Physicochemical Property
logP
4.6725
Rotatable Bonds
9
Heavy Atom Count
34
Polar Areas
60.6
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
34

"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: 130431294
ChEMBL ID
CHEMBL4436317
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: PT01005, D(2) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 21400 nM
   TI
   LI
   LO
   TS
Protein ID: PT00943, D(3) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 13 nM
   TI
   LI
   LO
   TS