Details of the Drug

General Information of Drug (ID: DMNEGHJ)

• Drug Name: Anthramycin
• Synonyms: Antramycin; ANTHRAMYCIN; Anthramycin [USAN]; C16H17N3O4; Anthramycin (USAN); Antramycinum [INN-Latin]; Antramycine [INN-French]; Antramicina [INN-Spanish]; Antramycin (INN); Ro 5-9000; 4803-27-4; Antibiotic PBA; (E)-5,10,11,11a-Tetrahydro-9,11-dihydroxy-8-methyl-5-oxo-1H-pyrrolo(2,1-c)(1,4)-benzodiazepine-2-acrylamide; AC1NSJTB; AC1Q5IYM; SCHEMBL4513; CHEMBL39373; 1H-Pyrrolo(2,1-c)(1,4)benzodiazepine-2-acrylamide, 5,10,11,11a-tetrahydro-9,11-dihydroxy-8-methyl-5-oxo-, (E)-; 2-Propenamide, 3-(5,10,11,11a-tetrahydro-9,11-dihyd

Indication

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

• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 315.32
  Logarithm of the Partition Coefficient (xlogp); 0
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C16H17N3O4
  IUPAC Name: (E)-3-(4,6-dihydroxy-3-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl)prop-2-enamide
  Canonical SMILES: CC1=C(C2=C(C=C1)C(=O)N3C=C(CC3C(N2)O)/C=C/C(=O)N)O
  InChI: InChI=1S/C16H17N3O4/c1-8-2-4-10-13(14(8)21)18-15(22)11-6-9(3-5-12(17)20)7-19(11)16(10)23/h2-5,7,11,15,18,21-22H,6H2,1H3,(H2,17,20)/b5-3+
  InChIKey: VGQOVCHZGQWAOI-HWKANZROSA-N
• Cross-matching ID:
  PubChem CID: 5311005
  TTD ID: D0Q7GG

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Bacterial Penicillin binding protein (Bact PBP)	TTJP4SM	NOUNIPROTAC	Not Available	[1]

References

• [1] Crystal structure of a covalent DNA-drug adduct: anthramycin bound to C-C-A-A-C-G-T-T-G-G and a molecular explanation of specificity. Biochemistry. 1994 Nov 22;33(46):13593-610.