Details of the Drug

General Information of Drug (ID: DMC92DQ)

Drug Name
TAUTOMYCIN
Synonyms
Tautomycin; AC1L99OL; CHEBI:9414; CHEMBL505512; CTK8E8541; 109946-35-2; Tautomycin from Streptomyces spiroverticillatus; SCHEMBL83891; DNC014580; BDBM50366883; RT-015883; C05372; J-002353; [(1R,2R,3R,6S,7S,10R)-10-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxo-pentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3,7-dihydroxy-1-isopropyl-2-methoxy-6-methyl-5-oxo-undecyl] (3R)-3-hydroxy-3-(4-methyl-2,5-dioxo-3-furyl)propanoate
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 767
Logarithm of the Partition Coefficient (xlogp) 4.9
Rotatable Bond Count (rotbonds) 21
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 13
Chemical Identifiers
Formula
C41H66O13
IUPAC Name
[(3R,4R,5R,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl] (3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate
Canonical SMILES
C[C@@H]1CC[C@@]2(CC[C@@H]([C@@H](O2)[C@H](C)CC[C@@H]([C@H](C)C(=O)C[C@H]([C@H]([C@@H](C(C)C)OC(=O)C[C@H](C3=C(C(=O)OC3=O)C)O)OC)O)O)C)O[C@H]1CC[C@H](C)C(=O)C
InChI
InChI=1S/C41H66O13/c1-21(2)36(51-34(47)20-31(45)35-27(8)39(48)52-40(35)49)38(50-10)32(46)19-30(44)26(7)29(43)13-11-24(5)37-25(6)16-18-41(54-37)17-15-23(4)33(53-41)14-12-22(3)28(9)42/h21-26,29,31-33,36-38,43,45-46H,11-20H2,1-10H3/t22-,23+,24+,25-,26-,29-,31+,32+,33-,36+,37-,38+,41+/m0/s1
InChIKey
RFCWHQNNCOJYTR-IRCAEPKSSA-N
Cross-matching ID
PubChem CID
440646
ChEBI ID
CHEMBL505512
TTD ID
D09CAI
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Serine/threonine PP1-alpha (PPP1CA) TTFLH0E PP1A_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Serine-threonine protein phosphatase inhibitors: development of potential therapeutic strategies. J Med Chem. 2002 Mar 14;45(6):1151-75.