General Information of the Compound
Compound ID
CP0168442
Compound Name
CAS_111555-58-9
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Synonyms
naltrindole benzofuran
111555-58-9
4,8-Methano-5H-bisbenzofuro(3,2-e:2',3'-g)isoquinoline-1,8a(9H)-diol, 7-(cyclopropylmethyl)-6,7,8,14b-tetrahydro-, (8R-(4bS*,8alpha,8beta,14bbeta))-
AB00691672-07
BDBM82552
C20166
C26H25NO4
CAS_111555-58-9
CHEMBL100940
GTPL1640
GTPL3828
HMS2089G18
LS-172157
NTB
Naltriben
Naltrindole benzofuran
PDSP2_001551
SCHEMBL1240717
ZINC3874478
[3H]-naltriben
[3H]naltriben
naltriben
naltrindole benzofuran
naltrindolebenzofuran
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Structure
Formula
C26H25NO4
Molecular Weight
415.489
Canonical SMILES
Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1oc2ccccc2c1C[C@@]35O
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InChI
InChI=1S/C26H25NO4/c28-18-8-7-15-11-20-26(29)12-17-16-3-1-2-4-19(16)30-22(17)24-25(26,21(15)23(18)31-24)9-10-27(20)13-14-5-6-14/h1-4,7-8,14,20,24,28-29H,5-6,9-13H2/t20-,24+,25+,26-/m1/s1
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InChIKey
ZHVWWEYETMPAMX-IFKAHUTRSA-N
CAS
111555-58-9
Physicochemical Property
logP
3.8375
Rotatable Bonds
2
Heavy Atom Count
31
Polar Areas
66.07
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
31

"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: 5486827
SID: 14880001
ChEMBL ID
CHEMBL100940
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: PT01526, Delta-type opioid receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000049 C6
 Cell Line Info 
Rattus norvegicus (Rat)  1
1
Activity = 0.037 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( naltriben )
Drug Name naltriben
Target(s)
Opioid receptor kappa (OPRK1)
 Target Info 
Antagonist
Opioid receptor mu (MOP)
 Target Info 
Antagonist
Opioid receptor delta (OPRD1)
 Target Info 
Antagonist