General Information of the Compound
Compound ID
CP0567656
Compound Name
(2S,5S,8S,11S,14S,17S)-2,8-bis(4-aminobutyl)-5-(carboxymethyl)-11-[3-(diaminomethylideneamino)propyl]-14-(2-methylpropyl)-3,6,9,12,15,19-hexaoxo-1,4,7,10,13,16-hexazacyclononadecane-17-carboxylic acid
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Structure
Formula
C32H57N11O10
Molecular Weight
755.875
Canonical SMILES
CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)C[C@H](NC1=O)C(O)=O
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InChI
InChI=1S/C32H57N11O10/c1-17(2)14-21-29(50)43-23(31(52)53)15-24(44)38-18(8-3-5-11-33)26(47)42-22(16-25(45)46)30(51)40-19(9-4-6-12-34)27(48)39-20(28(49)41-21)10-7-13-37-32(35)36/h17-23H,3-16,33-34H2,1-2H3,(H,38,44)(H,39,48)(H,40,51)(H,41,49)(H,42,47)(H,43,50)(H,45,46)(H,52,53)(H4,35,36,37)/t18-,19-,20-,21-,22-,23-/m0/s1
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InChIKey
KMCZEQSSLYSQHT-LLINQDLYSA-N
Physicochemical Property
logP
-3.57443
Rotatable Bonds
17
Heavy Atom Count
53
Polar Areas
363.14
Hydrogen Bond Donor Count
13
Hydrogen Bond Acceptor Count
11
Complexity
53

"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: 127044840
ChEMBL ID
CHEMBL3828432
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: PT04161, Disintegrin and metalloproteinase domain-containing protein 8
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000053 COS-7 Chlorocebus aethiops (Green monkey)  1
1
IC50 = 420 nM
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