Details of the Drug

General Information of Drug (ID: DML1GP5)

• Drug Name: (S-(2-oxo)pentadecyl-CoA)
• Synonyms: CHEMBL448516; Coenzyme A, S-(2-oxopentadecyl)-; (S-(2-oxo)pentadecyl-CoA); 121124-66-1; NSC618486; AC1L9QGK; S-(2-Oxopentadecyl) CoA; S-2-Ketopentadecyl Coenzyme A, Sodium Salt; BDBM50270015; [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(2-oxopentadecylsulfanyl)ethylamino]propyl]amino]butyl] hydrogen phosphate

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 991.9
  Logarithm of the Partition Coefficient (xlogp); 0.6
  Rotatable Bond Count (rotbonds); 33
  Hydrogen Bond Donor Count (hbonddonor); 9
  Hydrogen Bond Acceptor Count (hbondacc); 22
• Chemical Identifiers:
  Formula: C36H64N7O17P3S
  IUPAC Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(2-oxopentadecylsulfanyl)ethylamino]propyl]amino]butyl] hydrogen phosphate
  Canonical SMILES: CCCCCCCCCCCCCC(=O)CSCCNC(=O)CCNC(=O)C(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
  InChI: InChI=1S/C36H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(44)21-64-19-18-38-27(45)16-17-39-34(48)31(47)36(2,3)22-57-63(54,55)60-62(52,53)56-20-26-30(59-61(49,50)51)29(46)35(58-26)43-24-42-28-32(37)40-23-41-33(28)43/h23-24,26,29-31,35,46-47H,4-22H2,1-3H3,(H,38,45)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/t26-,29-,30-,31?,35-/m1/s1
  InChIKey: JKWHUJMJVNMKEF-DJEJIMQCSA-N
• Cross-matching ID:
  PubChem CID: 452663
  TTD ID: D0N3CC

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Candida Peptide N-myristoyltransferase (Candi NMT1)	TTBAF05	NMT_CANAL	Inhibitor	[1]

References

• [1] Crystal structures of Saccharomyces cerevisiae N-myristoyltransferase with bound myristoyl-CoA and inhibitors reveal the functional roles of the N-... J Biol Chem. 2007 Jul 27;282(30):22185-94.