General Information of the Compound
Compound ID
CP0429308
Compound Name
CHEMBL3401667
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Formula
C27H34N4O2
Molecular Weight
446.595
Canonical SMILES
Cc1ccc(cc1)N1CCN(CC1)c1cccc(n1)C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2
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InChI
InChI=1S/C27H34N4O2/c1-18-5-7-22(8-6-18)30-9-11-31(12-10-30)24-4-2-3-23(28-24)26(32)29-25-20-13-19-14-21(25)17-27(33,15-19)16-20/h2-8,19-21,25,33H,9-17H2,1H3,(H,29,32)/t19?,20?,21?,25-,27-
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InChIKey
LAVSZVYQGPKDEP-MWQOACSISA-N
Physicochemical Property
logP
3.38602
Rotatable Bonds
4
Heavy Atom Count
33
Polar Areas
68.7
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
33

"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: 131341867
ChEMBL ID
CHEMBL3401667
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 = 35 nM
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