General Information of the Compound
Compound ID
CP0308586
Compound Name
sulfonamide tricyclic analogue, 24
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Structure
Formula
C26H33FN4O4S
Molecular Weight
516.639
Canonical SMILES
CCn1cc2CCS(=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCCF
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InChI
InChI=1S/C26H33FN4O4S/c1-3-31-17-19-9-12-36(34,35)30(2)22-14-20(15-23(31)25(19)22)26(33)29-21(24(32)16-28-11-10-27)13-18-7-5-4-6-8-18/h4-8,14-15,17,21,24,28,32H,3,9-13,16H2,1-2H3,(H,29,33)/t21-,24+/m0/s1
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InChIKey
MRGNUQIOLFDABG-XUZZJYLKSA-N
Physicochemical Property
logP
2.2444
Rotatable Bonds
10
Heavy Atom Count
36
Polar Areas
103.67
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
Complexity
36

"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: 11238352
ChEMBL ID
CHEMBL562487
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: PT01020, Beta-secretase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000004 SH-SY5Y Homo sapiens (Human)  1
1
IC50 = 245 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 40 nM