General Information of the Compound
Compound ID
CP0411289
Compound Name
CHEMBL3394407
    Show/Hide
Formula
C24H34N4O3
Molecular Weight
426.561
Canonical SMILES
NC(=O)CCC1CCN(CC1)c1cccc(n1)C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2
    Show/Hide
InChI
InChI=1S/C24H34N4O3/c25-20(29)5-4-15-6-8-28(9-7-15)21-3-1-2-19(26-21)23(30)27-22-17-10-16-11-18(22)14-24(31,12-16)13-17/h1-3,15-18,22,31H,4-14H2,(H2,25,29)(H,27,30)/t16?,17?,18?,22-,24-
    Show/Hide
InChIKey
ROHLMJDNOQMLQP-IQEKICRDSA-N
Physicochemical Property
logP
2.2329
Rotatable Bonds
6
Heavy Atom Count
31
Polar Areas
108.55
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Complexity
31

"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
ChEMBL ID
CHEMBL3394407
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 = 4.1 nM
   TI
   LI
   LO
   TS