General Information of the Compound
Compound ID
CP0440417
Compound Name
N-(2-methylcyclohexyl)-1-[5-[5-[[(5-methylpyrazin-2-yl)amino]methyl]pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
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Structure
Formula
C24H33N9OS
Molecular Weight
495.657
Canonical SMILES
CC1CCCCC1NC(=O)C1CCN(CC1)c1nnc(s1)-n1nccc1CNc1cnc(C)cn1
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InChI
InChI=1S/C24H33N9OS/c1-16-5-3-4-6-20(16)29-22(34)18-8-11-32(12-9-18)23-30-31-24(35-23)33-19(7-10-28-33)14-27-21-15-25-17(2)13-26-21/h7,10,13,15-16,18,20H,3-6,8-9,11-12,14H2,1-2H3,(H,26,27)(H,29,34)
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InChIKey
XCPCXJRSRKPYJT-UHFFFAOYSA-N
Physicochemical Property
logP
3.34562
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: 155538962
ChEMBL ID
CHEMBL4513409
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 = 410 nM
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