General Information of the Compound
| Compound ID |
CP0666814
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| Compound Name |
FK-506
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| Synonyms |
(-)-FK 506
15,19-epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclotricosine-1,7,20,21(23H)-tetrone
8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN
Advagraf
Advagraf (TN)
FK 506
FK5
FK506
FR 900506
FR-900506
FR900506
Fk-506
Fujimycin
Graceptor
K506
L 679934
L-679934
LCP-Tacro
Modigraf
Prograf
Prograf (TN)
Protopic
Protopic (TN)
Protopy
Tacarolimus
Tacrolimus
Tacrolimus (INN)
Tacrolimus (Prograf)
Tacrolimus (anhydrous)
Tacrolimus anhydrous
Tsukubaenolide
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| Structure |
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| Formula |
C44H69NO12
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| Molecular Weight |
804.031
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| Canonical SMILES |
C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
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| InChI |
InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1
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| InChIKey |
QJJXYPPXXYFBGM-LFZNUXCKSA-N
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| CAS |
104987-11-3
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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: PT04542, Bile salt export pump
Protein ID: PT00986, Cytochrome P450 3A4
Protein ID: PT06109, Geminin
Protein ID: PT03566, Solute carrier organic anion transporter family member 1B1
Protein ID: PT04559, Splicing factor 3B subunit 3
Clinical Information about the Compound