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
  TTD ID: D0B3UN

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.