General Information of the Compound
Compound ID
CP0566139
Compound Name
1-N'-methyl-1-N'-[2-methyl-2-[[(1S)-1-phenylethyl]amino]propyl]cyclopropane-1,1-dicarboxamide
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Structure
Formula
C18H27N3O2
Molecular Weight
317.433
Canonical SMILES
C[C@H](NC(C)(C)CN(C)C(=O)C1(CC1)C(N)=O)c1ccccc1
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InChI
InChI=1S/C18H27N3O2/c1-13(14-8-6-5-7-9-14)20-17(2,3)12-21(4)16(23)18(10-11-18)15(19)22/h5-9,13,20H,10-12H2,1-4H3,(H2,19,22)/t13-/m0/s1
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InChIKey
IJZYLZBWNRMWRV-ZDUSSCGKSA-N
Physicochemical Property
logP
1.8397
Rotatable Bonds
7
Heavy Atom Count
23
Polar Areas
75.43
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
23

"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: 145974323
ChEMBL ID
CHEMBL4176316
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: PT01515, Mu-type opioid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki > 100000 nM
   TI
   LI
   LO
   TS