Details of the Drug

General Information of Drug (ID: DMV1W4M)

Drug Name
Sp-722
Synonyms
SP-722; 4-[[glutamic acid]-carbonyl]-benzene-sulfonyl-d-proline; CHEMBL325414; CHEBI:46068; N-[4-(D-prolinosulfonyl)benzoyl]-L-glutamic acid; TP3; 1f4f; AC1L9I40; SCHEMBL7082354; BDBM50149202; DB04503; N-[(4-{[(2R)-2-carboxypyrrolidin-1-yl]sulfonyl}phenyl)carbonyl]-L-glutamic acid; (2S)-2-({4-[(2R)-2-carboxypyrrolidin-1-ylsulfonyl]phenyl}formamido)pentanedioic acid; (2S)-2-[[4-[(2R)-2-carboxypyrrolidin-1-yl]sulfonylbenzoyl]amino]pentanedioic acid
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 428.4
Logarithm of the Partition Coefficient (xlogp) -0.1
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C17H20N2O9S
IUPAC Name
(2S)-2-[[4-[(2R)-2-carboxypyrrolidin-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)O
InChI
InChI=1S/C17H20N2O9S/c20-14(21)8-7-12(16(23)24)18-15(22)10-3-5-11(6-4-10)29(27,28)19-9-1-2-13(19)17(25)26/h3-6,12-13H,1-2,7-9H2,(H,18,22)(H,20,21)(H,23,24)(H,25,26)/t12-,13+/m0/s1
InChIKey
NDDOUBGQRWFVQM-QWHCGFSZSA-N
Cross-matching ID
PubChem CID
445505
ChEBI ID
CHEMBL325414
DrugBank ID
DB04503
TTD ID
D01FCH
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
Candida Thymidylate synthase (Candi TMP1) TTU6BFZ TYSY_CANAL Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

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