General Information of the Compound
Compound ID
CP0389380
Compound Name
[(1R)-1-[(3S,6S,9S,12S,15R,18R,21S,22R)-21-acetamido-15-(hydroxymethyl)-3-[(1R)-1-methoxyethyl]-4,9,10,12,16,22-hexamethyl-18-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,19-dioxa-4,7,10,13,16-pentazacyclodocos-6-yl]-2-methylpropyl] (2S,3R)-2-acetamido-3-hydroxy-4-methylpentanoate
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Structure
Formula
C43H73N7O16
Molecular Weight
944.09
Canonical SMILES
CO[C@H](C)[C@@H]1N(C)C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](CO)N(C)C(=O)[C@@H](CC(C)C)OC(=O)[C@@H](NC(C)=O)[C@@H](C)OC1=O)[C@H](OC(=O)[C@@H](NC(C)=O)[C@H](O)C(C)C)C(C)C
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InChI
InChI=1S/C43H73N7O16/c1-19(2)17-29-39(58)49(14)28(18-51)37(56)44-22(7)38(57)48(13)23(8)36(55)47-32(35(21(5)6)66-42(61)31(46-27(12)53)34(54)20(3)4)40(59)50(15)33(25(10)63-16)43(62)64-24(9)30(41(60)65-29)45-26(11)52/h19-25,28-35,51,54H,17-18H2,1-16H3,(H,44,56)(H,45,52)(H,46,53)(H,47,55)/t22-,23-,24+,25+,28+,29+,30-,31-,32-,33-,34+,35+/m0/s1
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InChIKey
OGGFEDPKWSSYLC-QSEXLLMGSA-N
Physicochemical Property
logP
-1.9987
Rotatable Bonds
13
Heavy Atom Count
66
Polar Areas
305.92
Hydrogen Bond Donor Count
6
Hydrogen Bond Acceptor Count
16
Complexity
66

"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: 145982117
ChEMBL ID
CHEMBL4279374
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: PT06433, Guanine nucleotide-binding protein G(o) subunit alpha
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 > 100000 nM
   TI
   LI
   LO
   TS
Protein ID: PT06434, Guanine nucleotide-binding protein G(s) subunit alpha isoforms XLas
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 > 100000 nM
   TI
   LI
   LO
   TS
Protein ID: PT06435, Guanine nucleotide-binding protein subunit alpha-11
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
IC50 > 50000 nM
   TI
   LI
   LO
   TS