General Information of the Compound
Compound ID
CP0443938
Compound Name
3-(2,3-dihydroindol-1-ylmethyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
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Structure
Formula
C19H17N5S
Molecular Weight
347.447
Canonical SMILES
C(N1CCc2ccccc12)c1nnc2SCC(=Nn12)c1ccccc1
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InChI
InChI=1S/C19H17N5S/c1-2-6-14(7-3-1)16-13-25-19-21-20-18(24(19)22-16)12-23-11-10-15-8-4-5-9-17(15)23/h1-9H,10-13H2
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InChIKey
XRZGRKMPWSSTAF-UHFFFAOYSA-N
Physicochemical Property
logP
3.1989
Rotatable Bonds
3
Heavy Atom Count
25
Polar Areas
46.31
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
25

"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).

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PubChem ID
CID: 16069892
ChEMBL ID
CHEMBL4522698
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: PT01557, Indoleamine 2,3-dioxygenase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
IC50 > 30000 nM
   TI
   LI
   LO
   TS