Details of the Drug

General Information of Drug (ID: DM6SW2R)

• Drug Name: SQ-26332
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 350.4
  Logarithm of the Partition Coefficient (xlogp); 1.9
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C17H22N2O4S
  IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
  Canonical SMILES: C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)S
  InChI: InChI=1S/C17H22N2O4S/c1-11(16(21)19-9-5-8-13(19)17(22)23)18-15(20)14(24)10-12-6-3-2-4-7-12/h2-4,6-7,11,13-14,24H,5,8-10H2,1H3,(H,18,20)(H,22,23)/t11-,13-,14-/m0/s1
  InChIKey: YSFYVNRABGRTNY-UBHSHLNASA-N
• Cross-matching ID:
  PubChem CID: 9998020
  TTD ID: D0I5QZ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Angiotensin-converting enzyme (ACE)	TTL69WB	ACE_HUMAN	Inhibitor	[1]
Neutral endopeptidase (MME)	TT5TKPM	NEP_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Angiotensin-converting enzyme (ACE)	DTT	SLC33A1	2.62E-01	-0.01	-0.06

References

• [1] Designed multiple ligands. An emerging drug discovery paradigm. J Med Chem. 2005 Oct 20;48(21):6523-43.