General Information of the Compound
Compound ID
CP0545199
Compound Name
N-[[(2R)-1-[4-(but-3-enylamino)-6-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]cyclopropanesulfonamide
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Structure
Formula
C25H32N8O2S2
Molecular Weight
540.719
Canonical SMILES
C=CCCNc1nc(NCc2csc(n2)-c2ccccc2)nc(n1)N1CCC[C@@H]1CNS(=O)(=O)C1CC1
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InChI
InChI=1S/C25H32N8O2S2/c1-2-3-13-26-23-30-24(27-15-19-17-36-22(29-19)18-8-5-4-6-9-18)32-25(31-23)33-14-7-10-20(33)16-28-37(34,35)21-11-12-21/h2,4-6,8-9,17,20-21,28H,1,3,7,10-16H2,(H2,26,27,30,31,32)/t20-/m1/s1
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InChIKey
MIQMZBDYWOVVGQ-HXUWFJFHSA-N
Physicochemical Property
logP
3.6458
Rotatable Bonds
13
Heavy Atom Count
37
Polar Areas
125.03
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
10
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).

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PubChem ID
CID: 66559501
SID: 152189998
ChEMBL ID
CHEMBL2163737
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: PT01250, A disintegrin and metalloproteinase with thrombospondin motifs 5
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 > 10000 nM
   TI
   LI
   LO
   TS