Details of the Drug

General Information of Drug (ID: DM4KWEF)

Drug Name

S-0509

Synonyms

3-[3-[N-(2-Benzoylphenyl)-N-(tert-butoxycarbonylmethyl)carbamoylmethyl]ureido]benzoic acid

Indication

Disease Entry	ICD 11	Status	REF
Ulcerative colitis	DD71	Phase 2	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

531.6

Logarithm of the Partition Coefficient (xlogp)

3.8

Rotatable Bond Count (rotbonds)

11

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C29H29N3O7
IUPAC Name: 3-[[2-(2-benzoyl-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino)-2-oxoethyl]carbamoylamino]benzoic acid
Canonical SMILES: CC(C)(C)OC(=O)CN(C1=CC=CC=C1C(=O)C2=CC=CC=C2)C(=O)CNC(=O)NC3=CC=CC(=C3)C(=O)O
InChI: InChI=1S/C29H29N3O7/c1-29(2,3)39-25(34)18-32(23-15-8-7-14-22(23)26(35)19-10-5-4-6-11-19)24(33)17-30-28(38)31-21-13-9-12-20(16-21)27(36)37/h4-16H,17-18H2,1-3H3,(H,36,37)(H2,30,31,38)
InChIKey: LROWLFSPDIVWSD-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Gastrin/cholecystokinin type B receptor (CCKBR)	TTVFO0U	GASR_HUMAN	Antagonist	[2]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Ulcerative colitis

ICD Disease Classification

DD71

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Gastrin/cholecystokinin type B receptor (CCKBR)	DTT	CCKBR	6.53E-01	1.00E-03	4.05E-03

Molecular Expression Atlas (MEA)

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References

1	ClinicalTrials.gov (NCT00243074) S0509: AZD2171 in Treating Patients With Malignant Pleural Mesothelioma That Cannot Be Removed By Surgery. U.S. National Institutes of Health.
2	Selective action of a CCK-B/gastrin receptor antagonist, S-0509, on pentagastrin-, peptone meal- and beer-stimulated gastric acid secretion in dogs. Aliment Pharmacol Ther. 2000 Apr;14(4):479-88.