General Information of the Compound
Compound ID
CP0909892
Compound Name
5-chloro-N-(pyridin-2-ylmethyl)-2-(2-{1,8,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-yl}ethyl)-1,3-thiazole-4-carboxamide
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Structure
Formula
C22H21ClN6OS
Molecular Weight
452.971
Canonical SMILES
O=C(NCc1ccccn1)c1nc(CCN2CCc3nc4ccccc4n3C2)sc1Cl
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InChI
InChI=1S/C22H21ClN6OS/c23-21-20(22(30)25-13-15-5-3-4-10-24-15)27-19(31-21)9-12-28-11-8-18-26-16-6-1-2-7-17(16)29(18)14-28/h1-7,10H,8-9,11-14H2,(H,25,30)
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InChIKey
ONVMPHKXAWVFLJ-UHFFFAOYSA-N
Physicochemical Property
logP
3.5295
Rotatable Bonds
6
Heavy Atom Count
31
Polar Areas
75.94
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
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).

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PubChem ID
CID: 129052904
ChEMBL ID
CHEMBL4536483
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: PT06104, Solute carrier family 40 member 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
EC50 = 679 nM
   TI
   LI
   LO
   TS
2
EC50 = 3100 nM
   TI
   LI
   LO
   TS
Protein ID: PT06354, Solute carrier family 40 member 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000158 J774 Mus musculus (Mouse)  1
1
IC50 = 60 nM
   TI
   LI
   LO
   TS