General Information of the Compound
Compound ID
CP0386771
Compound Name
CHEMBL3401680
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Formula
C28H36N4O3
Molecular Weight
476.621
Canonical SMILES
COc1ccc(cc1)N1CCN([C@@H](C)C1)c1cccc(n1)C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2
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InChI
InChI=1S/C28H36N4O3/c1-18-17-31(22-6-8-23(35-2)9-7-22)10-11-32(18)25-5-3-4-24(29-25)27(33)30-26-20-12-19-13-21(26)16-28(34,14-19)15-20/h3-9,18-21,26,34H,10-17H2,1-2H3,(H,30,33)/t18-,19?,20?,21?,26-,28-/m0/s1
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InChIKey
QEUUTZRJSPEIHG-MAEUPYBHSA-N
Physicochemical Property
logP
3.4747
Rotatable Bonds
5
Heavy Atom Count
35
Polar Areas
77.93
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
CHEMBL3401680
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 = 14 nM
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