Details of the Drug

General Information of Drug (ID: DM6SW2R)

Drug Name
SQ-26332
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#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
ChEBI ID
CHEMBL287896
TTD ID
D0I5QZ
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
Angiotensin-converting enzyme (ACE) TTL69WB ACE_HUMAN Inhibitor [1]
Neutral endopeptidase (MME) TT5TKPM NEP_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

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