General Information of the Compound
Compound ID
CP0102795
Compound Name
3-Adamantan-1-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
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Synonyms
3-(1-adamantyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
3-(Adamantan-1-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
3-(adamantan-1-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine
3-ADAMANTAN-1-YL-6,7,8,9-TETRAHYDRO-5H-[1,2,4]TRIAZOLO[4.3-A]AZEPINE
327093-42-5
AC1MTUPG
AKOS015969399
BDBM50239401
CHEMBL256777
Compound 544
DTXSID40394475
MCULE-4943397141
MERCK-544
Merck 544
Oprea1_175789
SCHEMBL5095978
SR-01000029295
SR-01000029295-1
Z55729757
ZINC5494877
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Structure
Formula
C17H25N3
Molecular Weight
271.408
Canonical SMILES
C1C2CC3CC1CC(C2)(C3)c1nnc2CCCCCn12
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InChI
InChI=1S/C17H25N3/c1-2-4-15-18-19-16(20(15)5-3-1)17-9-12-6-13(10-17)8-14(7-12)11-17/h12-14H,1-11H2
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InChIKey
VFTQRHWULYJKCI-UHFFFAOYSA-N
Physicochemical Property
logP
3.4723
Rotatable Bonds
1
Heavy Atom Count
20
Polar Areas
30.71
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
20

"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: 3630776
SID: 26683819
ChEMBL ID
CHEMBL256777
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: PT01107, 11-beta-hydroxysteroid dehydrogenase 1
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9
 Cell Line Info 
Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 7.5 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 7.5 nM
2 IC50 = 7.7 nM
3 IC50 = 7.8 nM
4 IC50 = 8 nM
Protein ID: PT01109, 11-beta-hydroxysteroid dehydrogenase 1
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9
 Cell Line Info 
Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 97 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 35 nM
2 IC50 = 97 nM
3 IC50 = 98 nM
Clinical Information about the Compound
Drug 1 ( MERCK-544 )
Drug Name MERCK-544
Target(s)
Corticosteroid 11-beta-dehydrogenase 1 (HSD11B1)
 Target Info 
Inhibitor