Details of the Drug

General Information of Drug (ID: DM6PFVD)

• Drug Name: FR-901277
• Synonyms: CHEMBL437538; FR-901277; BDBM50080264
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 3:
  Molecular Weight (mw); 962.1
  Logarithm of the Partition Coefficient (xlogp); 2.2
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 10
  Hydrogen Bond Acceptor Count (hbondacc); 13
• Chemical Identifiers:
  Formula: C47H63N9O13
  IUPAC Name: N-[(1S,15S,18S,21Z,24S,27R,29S,34S,37S)-29-benzyl-21-ethylidene-5,6,27-trihydroxy-31,37-dimethyl-10,16,19,22,30,32,35,38-octaoxo-34-propan-2-yl-36-oxa-9,11,17,20,23,28,31,33-octazatetracyclo[16.13.6.124,28.03,8]octatriaconta-3,5,7-trien-15-yl]-2-methylpropanamide
  Canonical SMILES: C/C=C\\1/C(=O)N[C@H]2CC[C@H](N(C2=O)[C@H](C(=O)N([C@H]3CC4=CC(=C(C=C4NC(=O)NCCC[C@@H](C(=O)N[C@@H]([C@@H](OC(=O)[C@@H](NC3=O)C(C)C)C)C(=O)N1)NC(=O)C(C)C)O)O)C)CC5=CC=CC=C5)O
  InChI: InChI=1S/C47H63N9O13/c1-8-28-40(61)51-30-16-17-36(59)56(44(30)65)33(19-26-13-10-9-11-14-26)45(66)55(7)32-20-27-21-34(57)35(58)22-31(27)52-47(68)48-18-12-15-29(50-39(60)24(4)5)41(62)54-38(43(64)49-28)25(6)69-46(67)37(23(2)3)53-42(32)63/h8-11,13-14,21-25,29-30,32-33,36-38,57-59H,12,15-20H2,1-7H3,(H,49,64)(H,50,60)(H,51,61)(H,53,63)(H,54,62)(H2,48,52,68)/b28-8-/t25-,29-,30-,32-,33-,36+,37-,38-/m0/s1
  InChIKey: MHMMGTGXNPFNAJ-MVPXUFHVSA-N
• Cross-matching ID:
  PubChem CID: 44316902
  TTD ID: D02YSI

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Neutrophil elastase (NE)	TTPLTSQ	ELNE_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Neutrophil elastase (NE)	DTT	ELANE	9.42E-01	0.02	0.07
Neutrophil elastase (NE)	DTT	ELANE	1.43E-02	0.05	0.2

References

• [1] Resisting degradation by human elastase: commonality of design features shared by 'canonical' plant and bacterial macrocyclic protease inhibitor sc... Bioorg Med Chem. 2007 Jul 1;15(13):4618-28.