General Information of the Compound
Compound ID
CP0571520
Compound Name
(3S,6S,14S)-6-acetamido-3-(2-amino-2-oxoethyl)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide
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Structure
Formula
C29H40N10O7S
Molecular Weight
672.769
Canonical SMILES
CC(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nc2ccccc2s1
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InChI
InChI=1S/C29H40N10O7S/c1-15(40)35-20-14-23(42)33-11-5-4-8-18(37-26(45)19(13-22(30)41)38-27(20)46)25(44)36-17(9-6-12-34-29(31)32)24(43)28-39-16-7-2-3-10-21(16)47-28/h2-3,7,10,17-20H,4-6,8-9,11-14H2,1H3,(H2,30,41)(H,33,42)(H,35,40)(H,36,44)(H,37,45)(H,38,46)(H4,31,32,34)/t17-,18-,19-,20-/m0/s1
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InChIKey
NQUYPPYJOZKUFP-MUGJNUQGSA-N
Physicochemical Property
logP
-1.73303
Rotatable Bonds
11
Heavy Atom Count
47
Polar Areas
280.45
Hydrogen Bond Donor Count
9
Hydrogen Bond Acceptor Count
10
Complexity
47

"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: 155436700
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: PT00868, Coagulation factor X
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 4653 nM
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