General Information of the Compound
Compound ID
CP0074074
Compound Name
Naldemedine
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Synonyms
03KSI6WLXH
916072-89-4
AKOS032945757
CHEMBL2105755
D10188
DB11691
GTPL9150
J3.573.009E
Morphinan-7-carboxamide, 17-(cyclopropylmethyl)-6,7-didehydro-4,5-epoxy-3,6,14- trihydroxy-N-(1-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl)-,(5alpha)-
NALDEMEDINE
Naldemedine (USAN/INN)
Naldemedine [USAN:INN]
S 297995
S-297,995
S-297995
SCHEMBL9880572
UNII-03KSI6WLXH
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Structure
Formula
C32H34N4O6
Molecular Weight
570.646
Canonical SMILES
CC(C)(NC(=O)C1=C(O)[C@@H]2Oc3c4c(C[C@H]5N(CC6CC6)CC[C@@]24[C@@]5(O)C1)ccc3O)c1nc(no1)-c1ccccc1
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InChI
InChI=1S/C32H34N4O6/c1-30(2,29-33-27(35-42-29)18-6-4-3-5-7-18)34-28(39)20-15-32(40)22-14-19-10-11-21(37)25-23(19)31(32,26(41-25)24(20)38)12-13-36(22)16-17-8-9-17/h3-7,10-11,17,22,26,37-38,40H,8-9,12-16H2,1-2H3,(H,34,39)/t22-,26+,31+,32-/m1/s1
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InChIKey
AXQACEQYCPKDMV-RZAWKFBISA-N
CAS
916072-89-4
Physicochemical Property
logP
3.4798
Rotatable Bonds
6
Heavy Atom Count
42
Polar Areas
141.18
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
9
Complexity
42

"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: 54732242
SID: 124344734
ChEMBL ID
CHEMBL2105755
DrugBank ID
DB11691
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: PT01200, Delta-type opioid receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
Ki = 0.91 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT01515, Mu-type opioid receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
Ki = 1.1 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( S-297995 )
Drug Name S-297995
Company Shionogi
Indication
Opioid dependence
Phase 2