General Information of the Compound
Compound ID
CP0496639
Compound Name
tert-butyl N-[(2S)-6,6,6-trifluoro-1-[[(2S)-1-[[(2S,3S,5R)-3-hydroxy-5-methyl-6-[[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamate
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Structure
Formula
C38H55F3N6O7
Molecular Weight
764.887
Canonical SMILES
CC(C)[C@H](NC(=O)[C@H](C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CCCC(F)(F)F)NC(=O)OC(C)(C)C)C(=O)NCc1ccncc1
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InChI
InChI=1S/C38H55F3N6O7/c1-23(2)31(35(52)43-22-27-15-18-42-19-16-27)47-32(49)24(3)20-30(48)29(21-26-12-9-8-10-13-26)45-33(50)25(4)44-34(51)28(14-11-17-38(39,40)41)46-36(53)54-37(5,6)7/h8-10,12-13,15-16,18-19,23-25,28-31,48H,11,14,17,20-22H2,1-7H3,(H,43,52)(H,44,51)(H,45,50)(H,46,53)(H,47,49)/t24-,25+,28+,29+,30+,31+/m1/s1
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InChIKey
CAQLXINYFRLRAG-CUTTXCQYSA-N
Physicochemical Property
logP
4.0838
Rotatable Bonds
19
Heavy Atom Count
54
Polar Areas
187.85
Hydrogen Bond Donor Count
6
Hydrogen Bond Acceptor Count
8
Complexity
54

"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: 44318040
ChEMBL ID
CHEMBL309296
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 = 419 nM
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