Details of the Drug

General Information of Drug (ID: DMVN3FU)

• Drug Name: CA-074Me
• Synonyms: 147859-80-1; Cathepsin B Inhibitor IV; CA-074 methyl ester; CA-074 Me; Methyl N-({(2s,3s)-3-[(Propylamino)carbonyl]oxiran-2-Yl}carbonyl)-L-Isoleucyl-L-Prolinate; CA-074-Me; MFCD03452890; methyl N-{[(2S,3S)-3-(propylcarbamoyl)oxiran-2-yl]carbonyl}-L-isoleucyl-L-prolinate; CA 074 methyl ester; CA 074Me; CA074Me; CA inhibitor 6; (S)-methyl 1-((2S,3S)-3-methyl-2-((2S,3S)-3-(propylcarbamoyl)oxirane-2-carboxamido)pentanoyl)pyrrolidine-2-carboxylate; PrNH-tES-Ile-Pro-OMe; epoxysuccinyl derivative 6; KBioGR_000234; KBioSS_000234; CHEMBL262103; SCHEMBL1974424; BDBM16503; KBio2_000234; KBio2_002802; KBio2_005370; KBio3_000467; KBio3_000468; DTXSID50881386; Bio2_000234; Bio2_000714; HMS1361L16; HMS3886D15; EX-A1196; ZINC4899858; s7420; CCG-268623; CS-6086; DB07223; CA-074 methyl ester (CA-074 Me); IDI1_033984; NCGC00163431-01; AC-32670; methyl (2S)-1-[(2S,3S)-3-methyl-2-[[(2S,3S)-3-(propylcarbamoyl)oxirane-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylate; methyl (2S)-1-[(2S,3S)-3-methyl-2-{[(2S,3S)-3-(propylcarbamoyl)oxiran-2-yl]formamido}pentanoyl]pyrrolidine-2-carboxylate; QC-10413; HY-100350; 859C801; Q27096448; (L-3-trans-(Propylcarbamyl)oxirane-2-carbonyl)-L-isoleucyl-L-proline methyl ester; CA074ME; N-(L-3-TRANS-PROPYLCARBAMOYLOXIRANE-2-CARBONYL)-L-ISOLEUCYL-L-PROLINE METHYL ESTER

Indication

Disease Entry	ICD 11	Status	REF
Cardiac arrest	MC82	Preclinical	[1]
Cystic fibrosis	CA25	Preclinical	[1]
Pulmonary fibrosis	CB03.4	Preclinical	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 397.5
  Logarithm of the Partition Coefficient (xlogp); 1.2
  Rotatable Bond Count (rotbonds); 10
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C19H31N3O6
  IUPAC Name: methyl (2S)-1-[(2S,3S)-3-methyl-2-[[(2S,3S)-3-(propylcarbamoyl)oxirane-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylate
  Canonical SMILES: CCCNC(=O)[C@@H]1[C@H](O1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)OC
  InChI: InChI=1S/C19H31N3O6/c1-5-9-20-16(23)14-15(28-14)17(24)21-13(11(3)6-2)18(25)22-10-7-8-12(22)19(26)27-4/h11-15H,5-10H2,1-4H3,(H,20,23)(H,21,24)/t11-,12-,13-,14-,15-/m0/s1
  InChIKey: XGWSRLSPWIEMLQ-YTFOTSKYSA-N
• Cross-matching ID:
  PubChem CID: 6610318
  CAS Number: 147859-80-1
  DrugBank ID: DB07223
  TTD ID: D9MT4S
• Repurposed Drugs (RPD): Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cathepsin B (CTSB)	TTF2LRI	CATB_HUMAN	Inhibitor	[2]

References

• [1] Drugs and Targets in Fibrosis. Front Pharmacol. 2017 Nov 23;8:855.
• [2] CA-074Me inhibits Cathepsin-B and alleviates fibrosis after myocardial infarction. Panminerva Med. 2019 Sep 24.