General Information of the Compound
Compound ID
CP0376633
Compound Name
(rac)-3-(3-(1-(3-(4-(Pyrimidin-2-yl)piperazin-1-yl)propyl)-1H-1,2,3-triazol-4-yl)propyl)-1-m-tolyl-2,3,4,5-tetrahydro-1Hbenzo[d]azepine-7,8-diol
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Structure
Formula
C33H42N8O2
Molecular Weight
582.753
Canonical SMILES
Cc1cccc(c1)C1CN(CCCc2cn(CCCN3CCN(CC3)c3ncccn3)nn2)CCc2cc(O)c(O)cc12
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InChI
InChI=1S/C33H42N8O2/c1-25-6-2-7-26(20-25)30-24-39(15-9-27-21-31(42)32(43)22-29(27)30)12-3-8-28-23-41(37-36-28)14-5-13-38-16-18-40(19-17-38)33-34-10-4-11-35-33/h2,4,6-7,10-11,20-23,30,42-43H,3,5,8-9,12-19,24H2,1H3
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InChIKey
LFKIBYQDTRIPSY-UHFFFAOYSA-N
Physicochemical Property
logP
3.62282
Rotatable Bonds
10
Heavy Atom Count
43
Polar Areas
106.67
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
10
Complexity
43

"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: 45481877
ChEMBL ID
CHEMBL574627
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
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 648 nM
   TI
   LI
   LO
   TS
Protein ID: PT01195, D(1A) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 963 nM
   TI
   LI
   LO
   TS