General Information of the Compound
Compound ID
CP0438258
Compound Name
US8722896, (-)-(2R)-2-Ethyl-3-(indol-4- ylmethylamino)-N-(9-chloro- 3,4-dihydro-2H-1,5- benzodioxepin-7-ylmethyl)-N- isobutylpropanamide
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Structure
Formula
C28H36ClN3O3
Molecular Weight
498.067
Canonical SMILES
CCC(CNCc1cccc2[nH]ccc12)C(=O)N(CC(C)C)Cc1cc(Cl)c2OCCCOc2c1
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InChI
InChI=1S/C28H36ClN3O3/c1-4-21(15-30-16-22-7-5-8-25-23(22)9-10-31-25)28(33)32(17-19(2)3)18-20-13-24(29)27-26(14-20)34-11-6-12-35-27/h5,7-10,13-14,19,21,30-31H,4,6,11-12,15-18H2,1-3H3
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InChIKey
MWYOCQDTBRMGPL-UHFFFAOYSA-N
Physicochemical Property
logP
5.7832
Rotatable Bonds
10
Heavy Atom Count
35
Polar Areas
66.59
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
35

"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: 58080541
ChEMBL ID
CHEMBL3646404
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: PT00629, Prokineticin receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 37.6 nM
   TI
   LI
   LO
   TS
Protein ID: PT00615, Prokineticin receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 16.7 nM
   TI
   LI
   LO
   TS