General Information of the Compound
Compound ID
CP0398274
Compound Name
CHEMBL3394403
    Show/Hide
Formula
C27H33N3O3
Molecular Weight
447.579
Canonical SMILES
O[C@@]12CC3CC(C1)[C@H](NC(=O)c1cccc(n1)N1CCC(O)(CC1)c1ccccc1)C(C3)C2
    Show/Hide
InChI
InChI=1S/C27H33N3O3/c31-25(29-24-19-13-18-14-20(24)17-26(32,15-18)16-19)22-7-4-8-23(28-22)30-11-9-27(33,10-12-30)21-5-2-1-3-6-21/h1-8,18-20,24,32-33H,9-17H2,(H,29,31)/t18?,19?,20?,24-,26-
    Show/Hide
InChIKey
HAHKGLGDVSSJMQ-YLDWFPEWSA-N
Physicochemical Property
logP
3.239
Rotatable Bonds
4
Heavy Atom Count
33
Polar Areas
85.69
Hydrogen Bond Donor Count
3
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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
SID: 131341633
ChEMBL ID
CHEMBL3394403
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 = 3.2 nM
   TI
   LI
   LO
   TS