General Information of the Compound
Compound ID
CP0143334
Compound Name
5-((Z)-2-(3-((1S,5S,6S)-3-amino-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl)-4-fluorophenyl)-1-fluorovinyl)pyrazine-2-carbonitrile
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Structure
Formula
C24H22F2N6O2S
Molecular Weight
496.543
Canonical SMILES
C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)C(=O)N1CCOCC1)c1cc(\C=C(/F)c2cnc(cn2)C#N)ccc1F
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InChI
InChI=1S/C24H22F2N6O2S/c1-23(20-10-24(20,35-22(28)31-23)21(33)32-4-6-34-7-5-32)16-8-14(2-3-17(16)25)9-18(26)19-13-29-15(11-27)12-30-19/h2-3,8-9,12-13,20H,4-7,10H2,1H3,(H2,28,31)/b18-9-/t20-,23+,24-/m0/s1
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InChIKey
KSLJUUCKMWVFIH-AWTRGSECSA-N
Physicochemical Property
logP
2.84918
Rotatable Bonds
4
Heavy Atom Count
35
Polar Areas
117.49
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
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: 126524400
ChEMBL ID
CHEMBL4800593
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
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 4 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 1 nM