Details of the Drug

General Information of Drug (ID: DMJZKEH)

• Drug Name: Sp-876
• Synonyms: SP-876; CHEMBL418875; n-[4-[[glutamic acid]-carbonyl]-benzene-sulfonyl-d-prolinyl]-3-amino-propanoic acid; 1f4g; AC1L9I43; SCHEMBL7085784; BDBM50149206; DB03558; 1-[(4-{[(1S)-1,3-dicarboxypropyl]carbamoyl}phenyl)sulfonyl]-D-prolyl-beta-alanine; (2S)-2-[[4-[(2R)-2-(2-carboxyethylcarbamoyl)pyrrolidin-1-yl]sulfonylbenzoyl]amino]pentanedioic acid; (S)-2-{4-[(R)-2-(2-Carboxy-ethylcarbamoyl)-pyrrolidine-1-sulfonyl]-benzoylamino}-pentanedioic acid

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 499.5
  Logarithm of the Partition Coefficient (xlogp); -0.8
  Rotatable Bond Count (rotbonds); 12
  Hydrogen Bond Donor Count (hbonddonor); 5
  Hydrogen Bond Acceptor Count (hbondacc); 11
• Chemical Identifiers:
  Formula: C20H25N3O10S
  IUPAC Name: (2S)-2-[[4-[(2R)-2-(2-carboxyethylcarbamoyl)pyrrolidin-1-yl]sulfonylbenzoyl]amino]pentanedioic acid
  Canonical SMILES: C1C[C@@H](N(C1)S(=O)(=O)C2=CC=C(C=C2)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)NCCC(=O)O
  InChI: InChI=1S/C20H25N3O10S/c24-16(25)8-7-14(20(30)31)22-18(28)12-3-5-13(6-4-12)34(32,33)23-11-1-2-15(23)19(29)21-10-9-17(26)27/h3-6,14-15H,1-2,7-11H2,(H,21,29)(H,22,28)(H,24,25)(H,26,27)(H,30,31)/t14-,15+/m0/s1
  InChIKey: SRAHBOKVSSZEHQ-LSDHHAIUSA-N
• Cross-matching ID:
  PubChem CID: 445506
  DrugBank ID: DB03558
  TTD ID: D0K7CR

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Candida Thymidylate synthase (Candi TMP1)	TTU6BFZ	TYSY_CANAL	Inhibitor	[1]

References

• [1] How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.