General Information of the Compound
Compound ID
CP0728753
Compound Name
SID50107232
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Structure
Formula
C25H33N3O5
Molecular Weight
455.555
Canonical SMILES
CC(C)Oc1cccnc1N(C)C1CCN(Cc2ccccc2)CC1.O=C(O)/C=C\C(=O)O
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InChI
InChI=1S/C21H29N3O.C4H4O4/c1-17(2)25-20-10-7-13-22-21(20)23(3)19-11-14-24(15-12-19)16-18-8-5-4-6-9-18;5-3(6)1-2-4(7)8/h4-10,13,17,19H,11-12,14-16H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
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InChIKey
KPYPLDPMBWPEBO-BTJKTKAUSA-N
Physicochemical Property
logP
3.6814
Rotatable Bonds
8
Heavy Atom Count
33
Polar Areas
103.2
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
33

"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: 11957730
ChEMBL ID
CHEMBL64119
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
CL000398 A-9 Mus musculus (Mouse)  1
1
IC50 = 620 nM
   TI
   LI
   LO
   TS
Protein ID: PT00943, D(3) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 5500 nM
   TI
   LI
   LO
   TS