Details of the Drug

General Information of Drug (ID: DMZWGVP)

• Drug Name: Saframycin A
• Synonyms: AC1MHXXG

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 562.6
  Logarithm of the Partition Coefficient (xlogp); -0.3
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 11
• Chemical Identifiers:
  Formula: C29H30N4O8
  IUPAC Name: N-[[(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]-2-oxopropanamide
  Canonical SMILES: CC1=C(C(=O)C2=C(C1=O)C[C@H]3[C@H]4C5=C(C[C@H](N4C)[C@@H](N3[C@H]2CNC(=O)C(=O)C)C#N)C(=O)C(=C(C5=O)OC)C)OC
  InChI: InChI=1S/C29H30N4O8/c1-11-23(35)14-8-17-22-21-15(24(36)12(2)28(41-6)26(21)38)7-16(32(22)4)18(9-30)33(17)19(10-31-29(39)13(3)34)20(14)25(37)27(11)40-5/h16-19,22H,7-8,10H2,1-6H3,(H,31,39)/t16-,17-,18-,19-,22-/m0/s1
  InChIKey: JNEGMBHBUAJRSX-SHUHUVMISA-N
• Cross-matching ID:
  PubChem CID: 100594
  CAS Number: 66082-27-7
  TTD ID: D0K6UK

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Glyceraldehyde-3-phosphate dehydrogenase (GAPDH)	TTUGSWA	G3P_HUMAN	Binder	[1]

Molecular Expression Atlas of This Drug

• The Studied Disease: Discovery agent
• ICD Disease Classification: N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Glyceraldehyde-3-phosphate dehydrogenase (GAPDH)	DTT	GAPDH	5.24E-01	-0.21	-0.24

References

• [1] Identification of GAPDH as a protein target of the saframycin antiproliferative agents. Proc Natl Acad Sci U S A. 2004 Apr 20;101(16):5862-6.