General Information of the Compound
Compound ID
CP0418711
Compound Name
CHEMBL3401675
    Show/Hide
Formula
C27H30ClN5O2
Molecular Weight
492.023
Canonical SMILES
O[C@@]12CC3CC(C1)[C@H](NC(=O)c1cccc(n1)N1CCN(CC1)c1ccc(cc1Cl)C#N)C(C3)C2
    Show/Hide
InChI
InChI=1S/C27H30ClN5O2/c28-21-12-17(16-29)4-5-23(21)32-6-8-33(9-7-32)24-3-1-2-22(30-24)26(34)31-25-19-10-18-11-20(25)15-27(35,13-18)14-19/h1-5,12,18-20,25,35H,6-11,13-15H2,(H,31,34)/t18?,19?,20?,25-,27-
    Show/Hide
InChIKey
CVJJQLKQRPNWMH-CUFZNKPVSA-N
Physicochemical Property
logP
3.60268
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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
SID: 131340703
ChEMBL ID
CHEMBL3401675
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 = 13 nM
   TI
   LI
   LO
   TS