General Information of the Compound
Compound ID
CP0430820
Compound Name
CHEMBL559050
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Formula
C29H45N5O4S
Molecular Weight
559.777
Canonical SMILES
CC(C)n1c2ccccc2cc(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3CCCN(C)CCCN(C)S(C)(=O)=O)c1=O
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InChI
InChI=1S/C29H45N5O4S/c1-21(2)34-27-11-7-6-10-22(27)18-26(29(34)36)28(35)30-23-19-24-12-13-25(20-23)33(24)17-9-15-31(3)14-8-16-32(4)39(5,37)38/h6-7,10-11,18,21,23-25H,8-9,12-17,19-20H2,1-5H3,(H,30,35)/t23-,24+,25-
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InChIKey
GSEYLMTUUMJITR-QEIWAGNOSA-N
Physicochemical Property
logP
2.911
Rotatable Bonds
12
Heavy Atom Count
39
Polar Areas
94.96
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
39

"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
SID: 85282553
ChEMBL ID
CHEMBL559050
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: PT01307, 5-hydroxytryptamine receptor 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
EC50 = 10 nM
   TI
   LI
   LO
   TS
2
Ki = 199.53 nM
   TI
   LI
   LO
   TS