Details of the Drug

General Information of Drug (ID: DMM9K5S)

Drug Name
Cmp-2-Keto-3-Deoxy-Octulosonic Acid
Synonyms
CMP-KDO; CMP-2-KETO-3-DEOXY-OCTULOSONIC ACID; AC1L9IPX; CMP-3-deoxy-D-manno-octulosonate; CMP-beta-KDO; cytidine 5'-monophosphate 3-deoxy-beta-d-gulo-oct-2-ulo-pyranosonic acid; C04121; CHEBI:86284; DB04482; CMP-3-deoxy-beta-D-manno-octulosonic acid; cytidine 5'-[(3-deoxy-beta-D-manno-oct-2-ulopyranosonyl) hydrogen phosphate]
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): 4 Molecular Weight (mw) 543.4
Logarithm of the Partition Coefficient (xlogp) -6.1
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 9
Hydrogen Bond Acceptor Count (hbondacc) 15
Chemical Identifiers
Formula
C17H26N3O15P
IUPAC Name
(2R,4R,5R,6R)-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid
Canonical SMILES
C1[C@H]([C@H]([C@H](O[C@@]1(C(=O)O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)[C@@H](CO)O)O)O
InChI
InChI=1S/C17H26N3O15P/c18-9-1-2-20(16(29)19-9)14-12(26)11(25)8(33-14)5-32-36(30,31)35-17(15(27)28)3-6(22)10(24)13(34-17)7(23)4-21/h1-2,6-8,10-14,21-26H,3-5H2,(H,27,28)(H,30,31)(H2,18,19,29)/t6-,7-,8-,10-,11-,12-,13-,14-,17-/m1/s1
InChIKey
YWWJKULNWGRYAS-UOVSKDHASA-N
Cross-matching ID
PubChem CID
445888
ChEBI ID
CHEBI:86284
DrugBank ID
DB04482
TTD ID
D0G7CG

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Bacterial Deoxy-manno-octulosonate cytidylyltransferase (Bact kdsB) TTQ8J1V KDSB_ECOLI 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.