General Information of the Compound
Compound ID
CP0562544
Compound Name
N-(3-methylpyridin-4-yl)-1-[5-[5-[[(5-methylpyridin-2-yl)amino]methyl]pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
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Structure
Formula
C24H27N9OS
Molecular Weight
489.609
Canonical SMILES
Cc1ccc(NCc2ccnn2-c2nnc(s2)N2CCC(CC2)C(=O)Nc2ccncc2C)nc1
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InChI
InChI=1S/C24H27N9OS/c1-16-3-4-21(26-13-16)27-15-19-5-10-28-33(19)24-31-30-23(35-24)32-11-7-18(8-12-32)22(34)29-20-6-9-25-14-17(20)2/h3-6,9-10,13-14,18H,7-8,11-12,15H2,1-2H3,(H,26,27)(H,25,29,34)
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InChIKey
CKJUFGPGZORPDY-UHFFFAOYSA-N
Physicochemical Property
logP
3.59784
Rotatable Bonds
7
Heavy Atom Count
35
Polar Areas
113.75
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
10
Complexity
35

"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: 155543109
ChEMBL ID
CHEMBL4525451
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: PT02397, Protein smoothened
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000035 NIH 3T3 Mus musculus (Mouse)  1
1
IC50 = 220 nM
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