General Information of the Compound
Compound ID
CP0371454
Compound Name
1-N-[(1R,2S)-1-[(2R)-azetidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
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Structure
Formula
C27H35F2N3O3
Molecular Weight
487.591
Canonical SMILES
CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CCN1
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InChI
InChI=1S/C27H35F2N3O3/c1-4-8-32(9-5-2)27(35)20-11-17(3)10-19(15-20)26(34)31-24(25(33)23-6-7-30-23)14-18-12-21(28)16-22(29)13-18/h10-13,15-16,23-25,30,33H,4-9,14H2,1-3H3,(H,31,34)/t23-,24+,25-/m1/s1
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InChIKey
WULLYSXEDSDDPT-DSNGMDLFSA-N
Physicochemical Property
logP
3.59932
Rotatable Bonds
11
Heavy Atom Count
35
Polar Areas
81.67
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
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: 44455094
ChEMBL ID
CHEMBL272320
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 = 2800 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 770 nM