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]
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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)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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: CHEBI:46068
DrugBank ID: DB04503
TTD ID: D01FCH

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.