Details of the Drug

General Information of Drug (ID: DMJHTUG)

Drug Name

QSPac

Synonyms

CHEMBL521026; QSPac

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): 1

Molecular Weight (mw)

372.37

Logarithm of the Partition Coefficient (xlogp)

-4.3

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C15H24N4O7
IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoic acid
Canonical SMILES: CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)O
InChI: InChI=1S/C15H24N4O7/c1-8(21)19-6-2-3-11(19)14(24)18-10(7-20)13(23)17-9(15(25)26)4-5-12(16)22/h9-11,20H,2-7H2,1H3,(H2,16,22)(H,17,23)(H,18,24)(H,25,26)/t9-,10-,11-/m0/s1
InChIKey: HPQBUPGLRXIKEL-DCAQKATOSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Sodium/glucose cotransporter 1 (SGLT1)	TT2UE56	SC5A1_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Sodium/glucose cotransporter 1 (SGLT1)	DTT	SLC5A1	9.67E-01	0.08	0.42

Molecular Expression Atlas (MEA)

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References

1	Tripeptides of RS1 (RSC1A1) inhibit a monosaccharide-dependent exocytotic pathway of Na+-D-glucose cotransporter SGLT1 with high affinity. J Biol Chem. 2007 Sep 28;282(39):28501-13.