General Information of the Compound
| Compound ID |
CP0441656
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| Compound Name |
(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S)-30-ethyl-27-(hydroxymethyl)-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 |
CHEMBL405301
[(D)MeSer]3-[(40-OH) MeLeu]4-Cyclosporin A
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| Structure |
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| Formula |
C63H113N11O14
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| Molecular Weight |
1248.66
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| 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)[C@@H](CO)N(C)C1=O)C(C)C
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| InChI |
InChI=1S/C63H113N11O14/c1-25-27-28-39(13)51(76)50-55(80)66-42(26-2)57(82)72(22)47(33-75)60(85)71(21)46(32-63(16,17)88)54(79)67-48(37(9)10)61(86)68(18)43(29-34(3)4)53(78)64-40(14)52(77)65-41(15)56(81)69(19)44(30-35(5)6)58(83)70(20)45(31-36(7)8)59(84)73(23)49(38(11)12)62(87)74(50)24/h25,27,34-51,75-76,88H,26,28-33H2,1-24H3,(H,64,78)(H,65,77)(H,66,80)(H,67,79)/b27-25+/t39-,40+,41-,42+,43+,44+,45+,46+,47-,48+,49+,50?,51-/m1/s1
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| InChIKey |
XCXAXJCKONNWJE-HXEFTPTGSA-N
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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: PT01409, Peptidyl-prolyl cis-trans isomerase A
Protein ID: PT00005, Reverse transcriptase/RNaseH
Clinical Information about the Compound
Drug 1 ( [(D)MeSer]3-[(40-OH) MeLeu]4-Cyclosporin A )
| Drug Name | [(D)MeSer]3-[(40-OH) MeLeu]4-Cyclosporin A | ||
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