Details of the Drug

General Information of Drug (ID: DMM0HAE)

• Drug Name: DSC-127
• Synonyms: aclerastide; UNII-YYD6UT8T47; YYD6UT8T47; Aclerastide [INN]; DSC-127; Norleu3-a(1-7); Asp-arg-nle-tyr-ile-his-pro; DSC127; USB-001; 227803-63-6; 1-7-Angiotensin II, 3-L-norleucine-5-L-isoleucine

Indication

Disease Entry	ICD 11	Status	REF
Diabetic foot ulcer	BD54	Phase 3	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 913
  Logarithm of the Partition Coefficient (xlogp); -2.5
  Rotatable Bond Count (rotbonds); 27
  Hydrogen Bond Donor Count (hbonddonor); 12
  Hydrogen Bond Acceptor Count (hbondacc); 14
• Chemical Identifiers:
  Formula: C42H64N12O11
  IUPAC Name: (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid
  Canonical SMILES: CCCC[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N3CCC[C@H]3C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)N
  InChI: InChI=1S/C42H64N12O11/c1-4-6-9-28(50-36(59)29(10-7-16-47-42(44)45)49-35(58)27(43)20-33(56)57)37(60)51-30(18-24-12-14-26(55)15-13-24)38(61)53-34(23(3)5-2)39(62)52-31(19-25-21-46-22-48-25)40(63)54-17-8-11-32(54)41(64)65/h12-15,21-23,27-32,34,55H,4-11,16-20,43H2,1-3H3,(H,46,48)(H,49,58)(H,50,59)(H,51,60)(H,52,62)(H,53,61)(H,56,57)(H,64,65)(H4,44,45,47)/t23-,27-,28-,29-,30-,31-,32-,34-/m0/s1
  InChIKey: RUBMHAHMIJSMHA-LBWFYSSPSA-N
• Cross-matching ID:
  PubChem CID: 9811551
  CAS Number: 227803-63-6
  DrugBank ID: DB12631
  TTD ID: D01TEA

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Proto-oncogene Mas (MAS)	TTOISYB	MAS_HUMAN	Agonist	[2]

Molecular Expression Atlas of This Drug

• The Studied Disease: Diabetic foot ulcer
• ICD Disease Classification: BD54

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Proto-oncogene Mas (MAS)	DTT	MAS1	2.91E-75	-0.43	-1.38

References

• [1] URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 8300).
• [2] New therapeutic pathways in the RAS. J Renin Angiotensin Aldosterone Syst. 2012 Dec;13(4):505-8.