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
Structure
3D MOL 2D MOL
#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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

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