General Information of the Compound
Compound ID
CP0339008
Compound Name
N-(thiophen-2-ylmethyl)adamantane-1-carboxamide
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Structure
Formula
C16H21NOS
Molecular Weight
275.417
Canonical SMILES
O=C(NCc1cccs1)C12CC3CC(CC(C3)C1)C2
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InChI
InChI=1S/C16H21NOS/c18-15(17-10-14-2-1-3-19-14)16-7-11-4-12(8-16)6-13(5-11)9-16/h1-3,11-13H,4-10H2,(H,17,18)
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InChIKey
WRKJLJSHAQOMAK-UHFFFAOYSA-N
Physicochemical Property
logP
3.5807
Rotatable Bonds
3
Heavy Atom Count
19
Polar Areas
29.1
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
19

"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: 2805256
SID: 51083633
ChEMBL ID
CHEMBL1578968
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
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 403 nM
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   LI
   LO
   TS
Protein ID: PT06109, Geminin
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000015 SW480 Homo sapiens (Human)  1
1
Potency ~ 23109.3 nM
   TI
   LI
   LO
   TS