Details of the Drug

General Information of Drug (ID: DM2DU80)

• Drug Name: SC-5003
• Synonyms: SC-5003; CHEMBL445631; BDBM50084660; {1-[1-(1-Cyclohexylmethyl-2,5-dihydroxy-4-methyl-nonylcarbamoyl)-3-methyl-butylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester(SC-5003)

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 3:
  Molecular Weight (mw); 645.9
  Logarithm of the Partition Coefficient (xlogp); 8.2
  Rotatable Bond Count (rotbonds); 20
  Hydrogen Bond Donor Count (hbonddonor); 5
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C37H63N3O6
  IUPAC Name: tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-3,6-dihydroxy-5-methyldecan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
  Canonical SMILES: CCCCC([C@H](C)C[C@@H]([C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O)O
  InChI: InChI=1S/C37H63N3O6/c1-8-9-20-32(41)26(4)22-33(42)29(23-27-16-12-10-13-17-27)38-34(43)30(21-25(2)3)39-35(44)31(24-28-18-14-11-15-19-28)40-36(45)46-37(5,6)7/h11,14-15,18-19,25-27,29-33,41-42H,8-10,12-13,16-17,20-24H2,1-7H3,(H,38,43)(H,39,44)(H,40,45)/t26-,29+,30+,31+,32?,33+/m1/s1
  InChIKey: DZSFYDAIURXYOI-YFUMYMLSSA-N
• Cross-matching ID:
  PubChem CID: 44342336
  TTD ID: D06BKP

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Plasmodium Plasmepsin 1 (Malaria PLA1)	TTH9VL3	PLM1_PLAFA	Inhibitor	[1]

References

• [1] Protease inhibitors: current status and future prospects. J Med Chem. 2000 Feb 10;43(3):305-41.