General Information of the Compound
Compound ID
CP0138734
Compound Name
(S)-4-(2-(3-chlorophenyl)-2-hydroxyethylamino)-3-(4-methyl-6-(4-(4-(1-methylpiperazine-4-carbonyl)piperazin-1-yl)piperidin-1-yl)-1H-benzo[d]imidazol-2-yl)pyridin-2(1H)-one
    Show/Hide
Structure
Formula
C36H46ClN9O3
Molecular Weight
688.277
Canonical SMILES
CN1CCN(CC1)C(=O)N1CCN(CC1)C1CCN(CC1)c1cc(C)c2nc([nH]c2c1)-c1c(NC[C@@H](O)c2cccc(Cl)c2)cc[nH]c1=O
    Show/Hide
InChI
InChI=1S/C36H46ClN9O3/c1-24-20-28(43-10-7-27(8-11-43)44-16-18-46(19-17-44)36(49)45-14-12-42(2)13-15-45)22-30-33(24)41-34(40-30)32-29(6-9-38-35(32)48)39-23-31(47)25-4-3-5-26(37)21-25/h3-6,9,20-22,27,31,47H,7-8,10-19,23H2,1-2H3,(H,40,41)(H2,38,39,48)/t31-/m1/s1
    Show/Hide
InChIKey
PXCKFKLPESDHTQ-WJOKGBTCSA-N
Physicochemical Property
logP
3.97932
Rotatable Bonds
7
Heavy Atom Count
49
Polar Areas
127.07
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
8
Complexity
49

"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
CID: 135960733
ChEMBL ID
CHEMBL454515
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: PT06120, Insulin-like growth factor 1 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000766 SAL1 Homo sapiens (Human)  1
1
IC50 = 151 nM
   TI
   LI
   LO
   TS