Details of the Drug

General Information of Drug (ID: DMGS6YH)

• Drug Name: PCNOTAXIME GROUP
• Synonyms: open; hydrolyzed; C3'-cleaved; (2r)-2-[(R)-{[(2z)-2-(2-Amino-1,3-Thiazol-4-Yl)-2-(Methoxyimino)acetyl]amino}(Carboxy)methyl]-5-Methylidene-5,6-Dihydro-2h-1,3-Thiazine-4-Carboxylic Acid; AC1O43RR; (2R)-2-[(R)-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido](carboxy)methyl]-5-methylidene-2,6-dihydro-1,3-thiazine-4-carboxylic acid; (2R)-2-[(1R)-1-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-hydroxy-2-oxoethyl]-5-methylidene-2H-1,3-thiazine-4-carboxylic acid

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 413.4
  Logarithm of the Partition Coefficient (xlogp); 0.6
  Rotatable Bond Count (rotbonds); 7
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 12
• Chemical Identifiers:
  Formula: C14H15N5O6S2
  IUPAC Name: (2R)-2-[(R)-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-carboxymethyl]-5-methylidene-2H-1,3-thiazine-4-carboxylic acid
  Canonical SMILES: CO/N=C(\\C1=CSC(=N1)N)/C(=O)N[C@@H]([C@@H]2N=C(C(=C)CS2)C(=O)O)C(=O)O
  InChI: InChI=1S/C14H15N5O6S2/c1-5-3-26-11(18-7(5)12(21)22)9(13(23)24)17-10(20)8(19-25-2)6-4-27-14(15)16-6/h4,9,11H,1,3H2,2H3,(H2,15,16)(H,17,20)(H,21,22)(H,23,24)/b19-8+/t9-,11+/m0/s1
  InChIKey: ZRDXEERHKBZJMY-VGMFVZOQSA-N
• Cross-matching ID:
  PubChem CID: 101666160
  TTD ID: D08JUW

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Bacterial Penicillin binding protein 3 (Bact mrcA)	TT85JMW	FTSI_ECOLI	Inhibitor	[1]
Staphylococcus Beta-lactamase (Stap-coc blaZ)	TTHI19T	BLAC_STAAU	Inhibitor	[1]

References

• [1] The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.