Details of the Drug

General Information of Drug (ID: DMB7EGU)

• Drug Name: RXP470.1
• Synonyms: RXP470.1; CHEMBL507420; N-[(2s)-3-[(S)-(4-Bromophenyl)(Hydroxy)phosphoryl]-2-{[3-(3'-Chlorobiphenyl-4-Yl)-1,2-Oxazol-5-Yl]methyl}propanoyl]-L-Alpha-Glutamyl-L-Alpha-Glutamine; R47; GTPL7812; BDBM50265078; (4S)-5-amino-4-((2S)-2-((2S)-3-((4-bromophenyl)(hydroxy)phosphoryl)-2-((3-(3''-chlorobiphenyl-4-yl)isoxazol-5-yl)methyl)propanamido)-4-carboxybutanamido)-5-oxopentanoic acid

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 818
  Logarithm of the Partition Coefficient (xlogp); 2.8
  Rotatable Bond Count (rotbonds); 18
  Hydrogen Bond Donor Count (hbonddonor); 6
  Hydrogen Bond Acceptor Count (hbondacc); 11
• Chemical Identifiers:
  Formula: C35H35BrClN4O10P
  IUPAC Name: (4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(4-bromophenyl)-hydroxyphosphoryl]methyl]-3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
  Canonical SMILES: C1=CC(=CC(=C1)Cl)C2=CC=C(C=C2)C3=NOC(=C3)C[C@H](CP(=O)(C4=CC=C(C=C4)Br)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N
  InChI: InChI=1S/C35H35BrClN4O10P/c36-24-8-10-27(11-9-24)52(49,50)19-23(34(47)40-29(13-15-32(44)45)35(48)39-28(33(38)46)12-14-31(42)43)17-26-18-30(41-51-26)21-6-4-20(5-7-21)22-2-1-3-25(37)16-22/h1-11,16,18,23,28-29H,12-15,17,19H2,(H2,38,46)(H,39,48)(H,40,47)(H,42,43)(H,44,45)(H,49,50)/t23-,28+,29+/m1/s1
  InChIKey: PTUCPHGSAFOJAU-MGONOCMRSA-N
• Cross-matching ID:
  PubChem CID: 44580458
  ChEBI ID: CHEMBL507420
  TTD ID: D0B3UN
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Matrix metalloproteinase-12 (MMP-12)	TTXZ0KQ	MMP12_HUMAN	Inhibitor	[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
Matrix metalloproteinase-12 (MMP-12)	DTT	MMP12	1.22E-106	5.08	3.56

References

• [1] Molecular determinants of a selective matrix metalloprotease-12 inhibitor: insights from crystallography and thermodynamic studies. J Med Chem. 2013 Feb 14;56(3):1149-59.