General Information of the Compound
Compound ID
CP0766279
Compound Name
4-[({4-[2-(4-chloro-phenoxy)-2-methyl-propionylamino]-adamantane-1-carbonyl}-amino)-methyl]-benzoic acid
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Formula
C29H33ClN2O5
Molecular Weight
525.045
Canonical SMILES
CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CC3CC1C[C@](C(=O)NCc1ccc(C(=O)O)cc1)(C3)C2
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InChI
InChI=1S/C29H33ClN2O5/c1-28(2,37-23-9-7-22(30)8-10-23)26(35)32-24-20-11-18-12-21(24)15-29(13-18,14-20)27(36)31-16-17-3-5-19(6-4-17)25(33)34/h3-10,18,20-21,24H,11-16H2,1-2H3,(H,31,36)(H,32,35)(H,33,34)/t18?,20?,21?,24-,29-
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InChIKey
DCBFGNRLHATVPF-CGNBIZHPSA-N
Physicochemical Property
logP
4.8231
Rotatable Bonds
8
Heavy Atom Count
37
Polar Areas
104.73
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Complexity
37

"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
SID: 16774736
ChEMBL ID
CHEMBL245852
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 = 59 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 15 nM