General Information of the Compound
Compound ID
CP0410887
Compound Name
1-[(3S)-3-(morpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[4-(2-phenylphenyl)piperazin-1-yl]pentan-1-one
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Structure
Formula
C35H42N4O3
Molecular Weight
566.746
Canonical SMILES
O=C(CCCCN1CCN(CC1)c1ccccc1-c1ccccc1)N1Cc2ccccc2C[C@H]1C(=O)N1CCOCC1
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InChI
InChI=1S/C35H42N4O3/c40-34(39-27-30-13-5-4-12-29(30)26-33(39)35(41)38-22-24-42-25-23-38)16-8-9-17-36-18-20-37(21-19-36)32-15-7-6-14-31(32)28-10-2-1-3-11-28/h1-7,10-15,33H,8-9,16-27H2/t33-/m0/s1
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InChIKey
KBEYRUZEFAMHGP-XIFFEERXSA-N
Physicochemical Property
logP
4.4582
Rotatable Bonds
8
Heavy Atom Count
42
Polar Areas
56.33
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
42

"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: 118731363
ChEMBL ID
CHEMBL3409046
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
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 36 nM
   TI
   LI
   LO
   TS
Protein ID: PT00941, 5-hydroxytryptamine receptor 7
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 9 nM
   TI
   LI
   LO
   TS