General Information of the Compound
Compound ID
CP0436604
Compound Name
N-[(2R)-1-[benzyl(methyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-methylsulfanylspiro[2H-indole-3,4'-piperidine]-1'-carboxamide
    Show/Hide
Structure
Formula
C33H37N5O2S
Molecular Weight
567.759
Canonical SMILES
CSN1CC2(CCN(CC2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N(C)Cc2ccccc2)c2ccccc12
    Show/Hide
InChI
InChI=1S/C33H37N5O2S/c1-36(22-24-10-4-3-5-11-24)31(39)29(20-25-21-34-28-14-8-6-12-26(25)28)35-32(40)37-18-16-33(17-19-37)23-38(41-2)30-15-9-7-13-27(30)33/h3-15,21,29,34H,16-20,22-23H2,1-2H3,(H,35,40)/t29-/m1/s1
    Show/Hide
InChIKey
ZVBLMUFWEBYUFD-GDLZYMKVSA-N
Physicochemical Property
logP
5.579
Rotatable Bonds
7
Heavy Atom Count
41
Polar Areas
71.68
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 71450949
ChEMBL ID
CHEMBL2114103
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: PT01290, Substance-K receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 577 nM
   TI
   LI
   LO
   TS
Protein ID: PT01410, Substance-P receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 164 nM
   TI
   LI
   LO
   TS