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
  ChEBI ID: CHEMBL445631
  TTD ID: D06BKP
• 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
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.