General Information of the Compound
Compound ID
CP0361632
Compound Name
(1S,5S,6S)-3-amino-5-[5-[(5-chloropyridine-2-carbonyl)amino]-2,3-difluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
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Structure
Formula
C19H16ClF2N5O2S
Molecular Weight
451.886
Canonical SMILES
C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)C(N)=O)c1cc(NC(=O)c2ccc(Cl)cn2)cc(F)c1F
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InChI
InChI=1S/C19H16ClF2N5O2S/c1-18(13-6-19(13,16(23)29)30-17(24)27-18)10-4-9(5-11(21)14(10)22)26-15(28)12-3-2-8(20)7-25-12/h2-5,7,13H,6H2,1H3,(H2,23,29)(H2,24,27)(H,26,28)/t13-,18+,19-/m0/s1
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InChIKey
GFKZOZZWSTUQPW-BKTGTZMESA-N
Physicochemical Property
logP
2.7862
Rotatable Bonds
4
Heavy Atom Count
30
Polar Areas
123.46
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
Complexity
30

"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: 118866474
ChEMBL ID
CHEMBL4468455
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 = 0.9 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 0.6 nM