Synonyms: Elidel® | SDZ ASM 981 | SDZ-ASM 981
pimecrolimus is an approved drug (FDA (2001), EMA (2006))
Comment: Inhibits FK506-binding protein 1A
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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12
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Hydrogen bond donors
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2
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Rotatable bonds
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6
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Topological polar surface area
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158.13
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Molecular weight
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809.45
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XLogP
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4.42
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No. Lipinski's rules broken
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1
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SMILES / InChI / InChIKey
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Canonical SMILES
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CCC1C=C(C)CC(C)CC(OC)C2OC(O)(C(CC2OC)C)C(=O)C(=O)N2C(C(=O)OC(C(C(CC1=O)O)C)C(=CC1CCC(C(C1)OC)Cl)C)CCCC2
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Isomeric SMILES
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CC[C@@H]1/C=C(\C)/C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@@H](C[C@@H]2OC)C)C(=O)C(=O)N2[C@H](C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)/C(=C/[C@@H]1CC[C@@H]([C@@H](C1)OC)Cl)/C)CCCC2
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InChI
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InChI=1S/C43H68ClNO11/c1-10-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)45-16-12-11-13-32(45)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-31(44)35(22-29)52-7/h18,20,25,27-33,35-39,46,51H,10-17,19,21-23H2,1-9H3/b24-18+,26-20+/t25-,27+,28+,29-,30+,31-,32-,33-,35+,36-,37-,38+,39+,43+/m0/s1
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InChI Key
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KASDHRXLYQOAKZ-XDSKOBMDSA-N
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