Details of the Drug

General Information of Drug (ID: DMV1HMX)

• Drug Name: 3r-Hydroxydecanoyl-Coa
• Synonyms: 3R-HYDROXYDECANOYL-COA; 3R-HYDROXYDECANOYL-COENZYME A; (R)-3-hydroxydecanoyl-CoA; AC1L9LCA; CHEBI:74405; (R)-3-hydroxydecanoyl-coenzyme A; DB03192; S-{(9R,13S,15R)-17-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-9,13,15-trihydroxy-10,10-dimethyl-13,15-dioxido-4,8-dioxo-12,14,16-trioxa-3,7-diaza-13,15-diphosphaheptadec-1-yl} (3R)-3-hydroxydecanethioate (non-preferred name)

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 937.8
  Topological Polar Surface Area (xlogp); -2.9
  Rotatable Bond Count (rotbonds); 28
  Hydrogen Bond Donor Count (hbonddonor); 10
  Hydrogen Bond Acceptor Count (hbondacc); 23
• Chemical Identifiers:
  Formula: C31H54N7O18P3S
  IUPAC Name: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (3R)-3-hydroxydecanethioate
  Canonical SMILES: CCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O
  InChI: InChI=1S/C31H54N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,39,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t19-,20-,24-,25-,26+,30-/m1/s1
  InChIKey: HIVSMYZAMUNFKZ-PDQACDDGSA-N
• Cross-matching ID:
  PubChem CID: 447877
  ChEBI ID: CHEBI:74405
  DrugBank ID: DB03192
  TTD ID: D04TMV

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Estradiol 17 beta-dehydrogenase 4 (HSD17B4)	TTL1WGS	DHB4_HUMAN	Inhibitor	[1]

References

• [1] DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Nucleic Acids Res. 2011 Jan;39(Database issue):D1035-41.
• [2] How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.