General Information of the Compound
Compound ID
CP0231122
Compound Name
sulfonamide tricyclic analogue, 14
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Structure
Formula
C26H34N4O4S
Molecular Weight
498.649
Canonical SMILES
CCNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2N(C)S(=O)(=O)CCn3cc(CC)c(c1)c23
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InChI
InChI=1S/C26H34N4O4S/c1-4-19-17-30-11-12-35(33,34)29(3)23-15-20(14-21(19)25(23)30)26(32)28-22(24(31)16-27-5-2)13-18-9-7-6-8-10-18/h6-10,14-15,17,22,24,27,31H,4-5,11-13,16H2,1-3H3,(H,28,32)/t22-,24+/m0/s1
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InChIKey
MBEIKKKHBAEUDD-LADGPHEKSA-N
Physicochemical Property
logP
2.2948
Rotatable Bonds
9
Heavy Atom Count
35
Polar Areas
103.67
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
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: 11295726
ChEMBL ID
CHEMBL534410
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 = 262 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 48 nM