General Information of the Compound
Compound ID
CP0474529
Compound Name
CHEMBL555222
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Formula
C33H43N5O2
Molecular Weight
541.74
Canonical SMILES
CC(C)n1c2ccccc2cc(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3CCCN2CCN(CC2)c2ccccc2)c1=O
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InChI
InChI=1S/C33H43N5O2/c1-24(2)38-31-12-7-6-9-25(31)21-30(33(38)40)32(39)34-26-22-28-13-14-29(23-26)37(28)16-8-15-35-17-19-36(20-18-35)27-10-4-3-5-11-27/h3-7,9-12,21,24,26,28-29H,8,13-20,22-23H2,1-2H3,(H,34,39)/t26-,28+,29-
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InChIKey
YELQSMXPCPMVON-RHKQRFKBSA-N
Physicochemical Property
logP
4.5199
Rotatable Bonds
8
Heavy Atom Count
40
Polar Areas
60.82
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
40

"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: 85282554
ChEMBL ID
CHEMBL555222
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 = 0.7943 nM
   TI
   LI
   LO
   TS
2
Ki = 7.943 nM
   TI
   LI
   LO
   TS