General Information of Drug (ID: DMMH179)

Drug Name
(C8-S)-Hydantocidin 5'-Phosphate
Synonyms
(C8-S)-HYDANTOCIDIN 5'-PHOSPHATE; 1qf5; AC1NRD1T; DB04460; 5-{(5S,7R,8S,9R)-8,9-dihydroxy-2,4-dioxo-7-[(phosphonooxy)methyl]-6-oxa-1,3-diazaspiro[4.4]non-3-yl}-N-hydroxy-N-(hydroxymethyl)-L-norvaline; (2S)-5-[(1R,2S,3R,5S)-1,2-dihydroxy-6,8-dioxo-3-(phosphonooxymethyl)-4-oxa-7,9-diazaspiro[4.4]nonan-7-yl]-2-[hydroxy(hydroxymethyl)amino]pentanoic acid
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) 459.3
Logarithm of the Partition Coefficient (xlogp) -7.2
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 8
Hydrogen Bond Acceptor Count (hbondacc) 14
Chemical Identifiers
Formula
C13H22N3O13P
IUPAC Name
(2S)-5-[(5S,7R,8S,9R)-8,9-dihydroxy-2,4-dioxo-7-(phosphonooxymethyl)-6-oxa-1,3-diazaspiro[4.4]nonan-3-yl]-2-[hydroxy(hydroxymethyl)amino]pentanoic acid
Canonical SMILES
C(C[C@@H](C(=O)O)N(CO)O)CN1C(=O)[C@@]2([C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)NC1=O
InChI
InChI=1S/C13H22N3O13P/c17-5-16(24)6(10(20)21)2-1-3-15-11(22)13(14-12(15)23)9(19)8(18)7(29-13)4-28-30(25,26)27/h6-9,17-19,24H,1-5H2,(H,14,23)(H,20,21)(H2,25,26,27)/t6-,7+,8+,9+,13-/m0/s1
InChIKey
MAXSFYCTFIBEAR-FUIMDIGMSA-N
Cross-matching ID
PubChem CID
5289306
DrugBank ID
DB04460
TTD ID
D0M5WP

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Plasmodium Adenylosuccinate synthetase (Malaria Adss) TTYQ4AE PURA_PLAFA Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.