General Information of the Compound
Compound ID
CP0887936
Compound Name
(S)-2-(2-ethoxy-4-(6-((((R)-2-((R)-1-(N-hydroxyformamido)propyl)heptanamido)methyl)carbamoyl)pyridin-2-yl)benzamido)pentanedioic acid Trifluoroacetic acid salt
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Structure
Formula
C34H44F3N5O12
Molecular Weight
771.743
Canonical SMILES
CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(OCC)c2)n1)[C@@H](CC)N(O)C=O.O=C(O)C(F)(F)F
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InChI
InChI=1S/C32H43N5O10.C2HF3O2/c1-4-7-8-10-21(26(5-2)37(46)19-38)29(41)33-18-34-31(43)24-12-9-11-23(35-24)20-13-14-22(27(17-20)47-6-3)30(42)36-25(32(44)45)15-16-28(39)40;3-2(4,5)1(6)7/h9,11-14,17,19,21,25-26,46H,4-8,10,15-16,18H2,1-3H3,(H,33,41)(H,34,43)(H,36,42)(H,39,40)(H,44,45);(H,6,7)/t21-,25+,26-;/m1./s1
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InChIKey
SGEAHARCLVOJQC-LWBIJUIXSA-N
Physicochemical Property
logP
3.4546
Rotatable Bonds
21
Heavy Atom Count
54
Polar Areas
261.86
Hydrogen Bond Donor Count
7
Hydrogen Bond Acceptor Count
10
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: 155547752
ChEMBL ID
CHEMBL4535957
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: PT04609, Tolloid-like protein 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000856 CHO E1a Cricetulus griseus (Chinese hamster)  1
1
IC50 < 398.11 nM
   TI
   LI
   LO
   TS
Protein ID: PT06770, Tolloid-like protein 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000856 CHO E1a Cricetulus griseus (Chinese hamster)  1
1
IC50 < 630.96 nM
   TI
   LI
   LO
   TS