General Information of the Compound
Compound ID
CP0957751
Compound Name
(S)-2-(2-(carboxymethoxy)-4-(5-((((R)-2-((R)-1-(N-((3,5-dimethylisoxazole-4-carbonyl)oxy)formamido)propyl)heptanamido)methyl)carbamoyl)furan-2-yl)benzamido)succinic acid
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Structure
Formula
C36H43N5O15
Molecular Weight
785.76
Canonical SMILES
CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1c(C)noc1C
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InChI
InChI=1S/C36H43N5O15/c1-5-7-8-9-22(25(6-2)41(18-42)56-36(52)31-19(3)40-55-20(31)4)32(47)37-17-38-34(49)27-13-12-26(54-27)21-10-11-23(28(14-21)53-16-30(45)46)33(48)39-24(35(50)51)15-29(43)44/h10-14,18,22,24-25H,5-9,15-17H2,1-4H3,(H,37,47)(H,38,49)(H,39,48)(H,43,44)(H,45,46)(H,50,51)/t22-,24+,25-/m1/s1
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InChIKey
SVVALUIHWTUZCG-PZUNEJSGSA-N
Physicochemical Property
logP
2.68154
Rotatable Bonds
23
Heavy Atom Count
56
Polar Areas
294.21
Hydrogen Bond Donor Count
6
Hydrogen Bond Acceptor Count
13
Complexity
56

"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: 124187015
ChEMBL ID
CHEMBL4583076
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