General Information of the Compound
| Compound ID |
CP0036222
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| Compound Name |
(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R,4E)-1-hydroxy-2-methylhex-4-en-1-yl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-bis(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecone
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| Synonyms |
Ciclosporine
Cyclosporin
Cyclosporin A
Neoral
Sandimmun
Sang-35
cyclosporin A
cyclosporine
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| Structure |
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| Formula |
C62H111N11O12
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| Molecular Weight |
1202.635
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| Canonical SMILES |
CC[C@@H]1NC(=O)[C@H]([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)N(C)C(=O)CN(C)C1=O)C(C)C
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| InChI |
InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1
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| InChIKey |
PMATZTZNYRCHOR-CGLBZJNRSA-N
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| CAS |
79217-60-0
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| Physicochemical Property |
"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). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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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 |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT03217, ATP-binding cassette sub-family C member 2
Protein ID: PT03222, ATP-binding cassette sub-family C member 3
Protein ID: PT01546, ATP-dependent translocase ABCB1
Cell-based Assay
Protein ID: PT06079, ATP-dependent translocase ABCB1
Protein ID: PT01685, ATP-dependent translocase ABCB1
Protein ID: PT04542, Bile salt export pump
Protein ID: PT06651, Bile salt export pump
Protein ID: PT02718, Broad substrate specificity ATP-binding cassette transporter ABCG2
Protein ID: PT02015, fMet-Leu-Phe receptor
Protein ID: PT06109, Geminin
Protein ID: PT06095, Hepatic sodium/bile acid cotransporter
Protein ID: PT03505, Ileal sodium/bile acid cotransporter
Protein ID: PT02516, Multidrug resistance-associated protein 1
Cell-based Assay
Protein ID: PT01409, Peptidyl-prolyl cis-trans isomerase A
Cell-based Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000001 | Jurkat | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 2 nM
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TI
LI
LO
TS
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Biochemical Assays
Protein ID: PT00005, Reverse transcriptase/RNaseH
Protein ID: PT03566, Solute carrier organic anion transporter family member 1B1
Protein ID: PT03657, Solute carrier organic anion transporter family member 1B3
Protein ID: PT04616, Solute carrier organic anion transporter family member 2B1
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000309 | NCTC clone 929 | Mus musculus (Mouse) | 1 |
| 1 |
IC50 = 30000 nM
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TI
LI
LO
TS
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| CL000752 | PBMC iPSC #1 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 3 nM
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TI
LI
LO
TS
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Clinical Information about the Compound