General Information of the Compound
Compound ID
CP0379262
Compound Name
CHEMBL3401672
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Formula
C27H33N5O3
Molecular Weight
475.593
Canonical SMILES
NC(=O)c1ccc(cc1)N1CCN(CC1)c1cccc(n1)C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2
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InChI
InChI=1S/C27H33N5O3/c28-25(33)18-4-6-21(7-5-18)31-8-10-32(11-9-31)23-3-1-2-22(29-23)26(34)30-24-19-12-17-13-20(24)16-27(35,14-17)15-19/h1-7,17,19-20,24,35H,8-16H2,(H2,28,33)(H,30,34)/t17?,19?,20?,24-,27-
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InChIKey
OSHIEZSXXGNCLT-NMJIFRMXSA-N
Physicochemical Property
logP
2.1765
Rotatable Bonds
5
Heavy Atom Count
35
Polar Areas
111.79
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
Complexity
35

"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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ChEMBL ID
CHEMBL3401672
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 = 21 nM
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