Details of the Drug

General Information of Drug (ID: DMZF68E)

Drug Name

Ascrolimus

Synonyms

A-86281; ABT-281; ZK-248258

Indication

Disease Entry	ICD 11	Status	REF
Psoriasis vulgaris	EA90	Phase 2	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

844

Logarithm of the Partition Coefficient (xlogp)

2.5

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

14

Chemical Identifiers

Formula: C44H69N5O11
IUPAC Name: (1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-ethyl-1,14-dihydroxy-23,25-dimethoxy-12-[(E)-1-[(1R,3R,4S)-3-methoxy-4-(tetrazol-1-yl)cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
Canonical SMILES: CC[C@@H]1/C=C(/C[C@@H](C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)/C(=C/[C@@H]4CC[C@@H]([C@@H](C4)OC)N5C=NN=N5)/C)O)C)OC)OC)C)\\C
InChI: InChI=1S/C44H69N5O11/c1-10-31-18-25(2)17-26(3)19-37(57-8)40-38(58-9)21-28(5)44(55,60-40)41(52)42(53)48-16-12-11-13-33(48)43(54)59-39(29(6)34(50)23-35(31)51)27(4)20-30-14-15-32(36(22-30)56-7)49-24-45-46-47-49/h18,20,24,26,28-34,36-40,50,55H,10-17,19,21-23H2,1-9H3/b25-18+,27-20+/t26-,28+,29+,30-,31+,32-,33-,34-,36+,37-,38-,39+,40+,44+/m0/s1
InChIKey: HIEKJRVYXXINKH-ADVKXBNGSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Long-term follow-up of a phase III clinical trial comparing tacrolimus extended-release/MMF, tacrolimus/MMF, and cyclosporine/MMF in de novo kidney transplant recipients. Transplantation. 2014 Mar 27;97(6):636-41.
2	Mode of action of tacrolimus (FK506): molecular and cellular mechanisms. Ther Drug Monit. 1995 Dec;17(6):584-91.