General Information of the Compound
Compound ID
CP0038344
Compound Name
(2S,3R)-2-(cyclopropylmethylamino)-N1-hydroxy-N4-((1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(3-hydroxybenzyl)succinamide
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Structure
Formula
C24H29N3O5
Molecular Weight
439.512
Canonical SMILES
ONC(=O)[C@@H](NCC1CC1)[C@@H](Cc1cccc(O)c1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
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InChI
InChI=1S/C24H29N3O5/c28-17-6-3-4-15(10-17)11-19(22(24(31)27-32)25-13-14-8-9-14)23(30)26-21-18-7-2-1-5-16(18)12-20(21)29/h1-7,10,14,19-22,25,28-29,32H,8-9,11-13H2,(H,26,30)(H,27,31)/t19-,20-,21+,22+/m1/s1
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InChIKey
UACUZULRKJKTHE-CZYKHXBRSA-N
Physicochemical Property
logP
1.199
Rotatable Bonds
9
Heavy Atom Count
32
Polar Areas
130.92
Hydrogen Bond Donor Count
6
Hydrogen Bond Acceptor Count
6
Complexity
32

"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: 9954867
SID: 15082068
ChEMBL ID
CHEMBL24398
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: PT01178, A disintegrin and metalloproteinase with thrombospondin motifs 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 3 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 3 nM
Protein ID: PT01250, A disintegrin and metalloproteinase with thrombospondin motifs 5
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 17 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 12 nM