General Information of the Compound
Compound ID
CP0845984
Compound Name
Methyl 4'-((4-((3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxamido)-methyl)piperidin-1-yl)methyl)[1,1'-biphenyl]-2-carboxylate
    Show/Hide
Structure
Formula
C33H35N3O4
Molecular Weight
537.66
Canonical SMILES
COC(=O)c1ccccc1-c1ccc(CN2CCC(CNC(=O)c3c4n(c5ccccc35)CCCO4)CC2)cc1
    Show/Hide
InChI
InChI=1S/C33H35N3O4/c1-39-33(38)27-8-3-2-7-26(27)25-13-11-24(12-14-25)22-35-18-15-23(16-19-35)21-34-31(37)30-28-9-4-5-10-29(28)36-17-6-20-40-32(30)36/h2-5,7-14,23H,6,15-22H2,1H3,(H,34,37)
    Show/Hide
InChIKey
NEKKYMCJXYGHCV-UHFFFAOYSA-N
Physicochemical Property
logP
5.5194
Rotatable Bonds
7
Heavy Atom Count
40
Polar Areas
72.8
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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 46935596
SID: 99442635
ChEMBL ID
CHEMBL2440457
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 = 0.0631 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