General Information of the Compound
Compound ID
CP0906889
Compound Name
SID121285083
    Show/Hide
Structure
Formula
C30H35N7
Molecular Weight
493.659
Canonical SMILES
C(=C/c1ccccc1)\CN1CCN(C(c2ccnc3ccccc23)c2nnnn2C2CCCCC2)CC1
    Show/Hide
InChI
InChI=1S/C30H35N7/c1-3-10-24(11-4-1)12-9-19-35-20-22-36(23-21-35)29(27-17-18-31-28-16-8-7-15-26(27)28)30-32-33-34-37(30)25-13-5-2-6-14-25/h1,3-4,7-12,15-18,25,29H,2,5-6,13-14,19-23H2/b12-9+
    Show/Hide
InChIKey
DFLAHFLLCUSWBA-FMIVXFBMSA-N
Physicochemical Property
logP
5.1469
Rotatable Bonds
7
Heavy Atom Count
37
Polar Areas
62.97
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
7
Complexity
37

"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: 51360439
ChEMBL ID
CHEMBL1890311
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: PT02997, Isocitrate dehydrogenase [NADP] cytoplasmic
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000156 HT-1080 Homo sapiens (Human)  1
1
Potency ~ 20596.2 nM
   TI
   LI
   LO
   TS
Protein ID: PT06172, Mothers against decapentaplegic homolog 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000063 Hep-G2 Homo sapiens (Human)  1
1
Potency ~ 29092.9 nM
   TI
   LI
   LO
   TS