General Information of the Compound
Compound ID
CP0845986
Compound Name
(1-((2'-(1H-Tetrazol-5-yl)[1,1'-biphenyl]-4-yl)methyl)piperidin-4-yl)methyl 3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxylate
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Structure
Formula
C32H32N6O3
Molecular Weight
548.647
Canonical SMILES
O=C(OCC1CCN(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)CC1)c1c2n(c3ccccc13)CCCO2
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InChI
InChI=1S/C32H32N6O3/c39-32(29-27-8-3-4-9-28(27)38-16-5-19-40-31(29)38)41-21-23-14-17-37(18-15-23)20-22-10-12-24(13-11-22)25-6-1-2-7-26(25)30-33-35-36-34-30/h1-4,6-13,23H,5,14-21H2,(H,33,34,35,36)
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InChIKey
UTKUAUJCYKQTFS-UHFFFAOYSA-N
Physicochemical Property
logP
5.3399
Rotatable Bonds
7
Heavy Atom Count
41
Polar Areas
98.16
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
Complexity
41

"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: 67472601
ChEMBL ID
CHEMBL2440456
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)  1
1
Ki = 2.512 nM
   TI
   LI
   LO
   TS
Protein ID: PT00897, Potassium voltage-gated channel subfamily H member 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 27500 nM
   TI
   LI
   LO
   TS
Protein ID: PT01197, Type-1 angiotensin II receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000050 HEK293-A Homo sapiens (Human)  1
1
Ki > 10000 nM
   TI
   LI
   LO
   TS