Details of the Drug

General Information of Drug (ID: DMTY5HP)

Drug Name

QNEQCPQVSac

Synonyms

CHEMBL506458

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 5

Molecular Weight (mw)

1074.1

Logarithm of the Partition Coefficient (xlogp)

-7.9

Rotatable Bond Count (rotbonds)

34

Hydrogen Bond Donor Count (hbonddonor)

16

Hydrogen Bond Acceptor Count (hbondacc)

19

Chemical Identifiers

Formula: C42H67N13O18S
IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-amino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-5-amino-5-oxopentanoic acid
Canonical SMILES: CC(C)[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](CO)NC(=O)C
InChI: InChI=1S/C42H67N13O18S/c1-18(2)33(54-37(67)25(16-56)47-19(3)57)40(70)50-22(7-11-29(44)59)41(71)55-14-4-5-27(55)39(69)53-26(17-74)38(68)49-20(6-10-28(43)58)34(64)48-21(9-13-32(62)63)35(65)52-24(15-31(46)61)36(66)51-23(42(72)73)8-12-30(45)60/h18,20-27,33,56,74H,4-17H2,1-3H3,(H2,43,58)(H2,44,59)(H2,45,60)(H2,46,61)(H,47,57)(H,48,64)(H,49,68)(H,50,70)(H,51,66)(H,52,65)(H,53,69)(H,54,67)(H,62,63)(H,72,73)/t20-,21-,22-,23-,24-,25-,26-,27-,33-/m0/s1
InChIKey: GLSOSIFUCZBHCX-AYPRZOFJSA-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.