General Information of the Compound
Compound ID
CP0502387
Compound Name
2-[5-[5-acetyl-1-[2-hydroxy-3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-pyrrolidin-1-ylethanone
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Structure
Formula
C32H44F3N5O4S
Molecular Weight
651.796
Canonical SMILES
CC(=O)N1CCc2c(C1)c(nn2CC(O)CN1CCC(CC1)C(C)(C)O)-c1ccc(c(SCC(=O)N2CCCC2)c1)C(F)(F)F
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InChI
InChI=1S/C32H44F3N5O4S/c1-21(41)39-15-10-27-25(19-39)30(36-40(27)18-24(42)17-37-13-8-23(9-14-37)31(2,3)44)22-6-7-26(32(33,34)35)28(16-22)45-20-29(43)38-11-4-5-12-38/h6-7,16,23-24,42,44H,4-5,8-15,17-20H2,1-3H3
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InChIKey
QMRXULKWYQUBRF-UHFFFAOYSA-N
Physicochemical Property
logP
4.0318
Rotatable Bonds
9
Heavy Atom Count
45
Polar Areas
102.14
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
8
Complexity
45

"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: 46884504
ChEMBL ID
CHEMBL1091334
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: PT01006, Cathepsin S
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000147 JY Homo sapiens (Human)  1
1
IC50 = 110 nM
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