General Information of the Compound
Compound ID
CP0145337
Compound Name
1-N-[(1R,3S,4S)-3-hydroxy-1,6-dimethyl-1-{[(1S)-2-methyl-1-(propan-2-ylcarbamoyl)propyl]carbamoyl}heptan-4-yl]-5-(N-methylmethanesulfonamido)-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
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Synonyms
1-N-[(1R,3S,4S)-3-hydroxy-1,6-dimethyl-1-{[(1S)-2-methyl-1-(propan-2-ylcarbamoyl)propyl]carbamoyl}heptan-4-yl]-5-(N-methylmethanesulfonamido)-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
23I
2p4j
BDBM16259
CHEMBL387771
GRL-7234
Isophthalamide Derivative 5d
N-[(1s,2s,4r)-2-Hydroxy-1-Isobutyl-5-({(1s)-1-[(Isopropylamino)carbonyl]-2-Methylpropyl}amino)-4-Methyl-5-Oxopentyl]-5-[methyl(Methylsulfonyl)amino]-N'-[(1r)-1-Phenylethyl]isophthalamide
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Structure
Formula
C36H55N5O7S
Molecular Weight
701.931
Canonical SMILES
CC(C)C[C@H](NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NC(C)C
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InChI
InChI=1S/C36H55N5O7S/c1-21(2)16-30(31(42)17-24(7)33(43)40-32(22(3)4)36(46)37-23(5)6)39-35(45)28-18-27(19-29(20-28)41(9)49(10,47)48)34(44)38-25(8)26-14-12-11-13-15-26/h11-15,18-25,30-32,42H,16-17H2,1-10H3,(H,37,46)(H,38,44)(H,39,45)(H,40,43)/t24-,25-,30+,31+,32+/m1/s1
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InChIKey
BJOCXJJVELLFKM-LLWRDSBASA-N
Physicochemical Property
logP
3.7704
Rotatable Bonds
17
Heavy Atom Count
49
Polar Areas
174.01
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
7
Complexity
49

"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: 16659106
SID: 26519125
ChEMBL ID
CHEMBL387771
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
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
IC50 = 39 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 1.1 nM
Clinical Information about the Compound
Drug 1 ( GRL-7234 )
Drug Name GRL-7234
Target(s)
Cathepsin D (CTSD)
 Target Info 
Inhibitor