General Information of the Compound
Compound ID
CP0466774
Compound Name
(3S,6S,9S,12R,15S,18S,21S,24S,30S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
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Synonyms
AC1O51FB
BDBM50136487
CHEMBL442519
DFZMWWCBMPCKFD-DTLHCQOUSA-N
SCHEMBL18736971
[(4'-OH)MeLeu]4-CsA
[(40-OH)MeLeu]4-Cyclosporin A
[.gamma.-Hydroxy-MeLeu]4-Ciclosporin
[.gamma.-Hydroxy-MeLeu]4-CsA
[.gamma.-Hydroxy-MeLeu]4-Cyclosporin
[gamma-hydroxy-MeLeu]4 -Ciclosporin
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Structure
Formula
C62H111N11O13
Molecular Weight
1218.634
Canonical SMILES
CC[C@@H]1NC(=O)C([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)(C)O)N(C)C(=O)CN(C)C1=O)C(C)C
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InChI
InChI=1S/C62H111N11O13/c1-25-27-28-39(13)51(75)50-55(79)65-42(26-2)57(81)67(18)33-47(74)68(19)46(32-62(16,17)86)54(78)66-48(37(9)10)60(84)69(20)43(29-34(3)4)53(77)63-40(14)52(76)64-41(15)56(80)70(21)44(30-35(5)6)58(82)71(22)45(31-36(7)8)59(83)72(23)49(38(11)12)61(85)73(50)24/h25,27,34-46,48-51,75,86H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t39-,40+,41-,42+,43+,44+,45+,46+,48+,49+,50?,51-/m1/s1
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InChIKey
DFZMWWCBMPCKFD-DTLHCQOUSA-N
Physicochemical Property
logP
2.3839
Rotatable Bonds
15
Heavy Atom Count
86
Polar Areas
299.03
Hydrogen Bond Donor Count
6
Hydrogen Bond Acceptor Count
13
Complexity
86

"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: 6475368
ChEMBL ID
CHEMBL442519
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: PT01409, Peptidyl-prolyl cis-trans isomerase A
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000001 Jurkat
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 166 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT00005, Reverse transcriptase/RNaseH
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000776 CEM-T4
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 137.5 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( [(40-OH)MeLeu]4-Cyclosporin A )
Drug Name [(40-OH)MeLeu]4-Cyclosporin A