General Information of the Compound
Compound ID
CP0487003
Compound Name
CHEMBL3401677
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Formula
C28H33N5O2
Molecular Weight
471.605
Canonical SMILES
C[C@@H]1CN(CCN1c1cccc(n1)C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1ccc(cc1)C#N
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InChI
InChI=1S/C28H33N5O2/c1-18-17-32(23-7-5-19(16-29)6-8-23)9-10-33(18)25-4-2-3-24(30-25)27(34)31-26-21-11-20-12-22(26)15-28(35,13-20)14-21/h2-8,18,20-22,26,35H,9-15,17H2,1H3,(H,31,34)/t18-,20?,21?,22?,26-,28-/m1/s1
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InChIKey
JSIQXWMFUIOAMA-CYUQAOESSA-N
Physicochemical Property
logP
3.33778
Rotatable Bonds
4
Heavy Atom Count
35
Polar Areas
92.49
Hydrogen Bond Donor Count
2
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
CHEMBL3401677
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 = 5.4 nM
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