Details of the Drug

General Information of Drug (ID: DME5HIR)

Drug Name

S-4048

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)

604

Logarithm of the Partition Coefficient (xlogp)

3.8

Rotatable Bond Count (rotbonds)

10

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C32H30ClN3O7
IUPAC Name: (1S,3R,4R,5R)-1-[[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]methoxy]-3,4-dihydroxy-5-[(Z)-3-imidazo[4,5-b]pyridin-1-yl-3-phenylprop-2-enoyl]oxycyclohexane-1-carboxylic acid
Canonical SMILES: C1[C@H]([C@H]1C2=CC=C(C=C2)Cl)CO[C@]3(C[C@H]([C@H]([C@@H](C3)OC(=O)/C=C(/C4=CC=CC=C4)\\N5C=NC6=C5C=CC=N6)O)O)C(=O)O
InChI: InChI=1S/C32H30ClN3O7/c33-22-10-8-19(9-11-22)23-13-21(23)17-42-32(31(40)41)15-26(37)29(39)27(16-32)43-28(38)14-25(20-5-2-1-3-6-20)36-18-35-30-24(36)7-4-12-34-30/h1-12,14,18,21,23,26-27,29,37,39H,13,15-17H2,(H,40,41)/b25-14-/t21-,23+,26+,27+,29+,32-/m0/s1
InChIKey: MYXPHMOLFCUDIL-MLFVSVOESA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Glucose-6-phosphate translocase (SLC37A4)	TT1KPBZ	G6PT1_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Glucose release from GLUT2-null hepatocytes: characterization of a major and a minor pathway. Am J Physiol Endocrinol Metab. 2002 Apr;282(4):E794-801.