Details of the Drug

General Information of Drug (ID: DML4M5K)

Drug Name

T-0632

Synonyms

Z-203; (S)-1-(2-Fluorophenyl)-3-(3-isoquinolinylcarboxamido)-6-methoxy-2-oxo-1H-indole-3-propionic acid sodium salt

Indication

Disease Entry	ICD 11	Status	REF
Pancreatic malfunction	DC30-DC3Z	Discontinued in Phase 1	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

502.5

Logarithm of the Partition Coefficient (xlogp)

4

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C29H27FN2O5
IUPAC Name: 3-[(3S)-1-(2-fluorophenyl)-6-methoxy-2-oxo-3-(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)indol-3-yl]propanoic acid
Canonical SMILES: COC1=CC2=C(C=C1)[C@](C(=O)N2C3=CC=CC=C3F)(CCC(=O)O)NC(=O)C4CCC5=CC=CC=C5C4
InChI: InChI=1S/C29H27FN2O5/c1-37-21-12-13-22-25(17-21)32(24-9-5-4-8-23(24)30)28(36)29(22,15-14-26(33)34)31-27(35)20-11-10-18-6-2-3-7-19(18)16-20/h2-9,12-13,17,20H,10-11,14-16H2,1H3,(H,31,35)(H,33,34)/t20?,29-/m0/s1
InChIKey: RORYEMYJJAIHBK-PRTIIRGTSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cholecystokinin receptor type A (CCKAR)	TTCG0AL	CCKAR_HUMAN	Antagonist	[2]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Pancreatic malfunction

ICD Disease Classification

DC30-DC3Z

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Cholecystokinin receptor type A (CCKAR)	DTT	CCKAR	9.99E-01	-0.03	-0.2

Molecular Expression Atlas (MEA)

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References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 884).
2	Effect of T-0632, a cholecystokininA receptor antagonist, on experimental acute pancreatitis. Jpn J Pharmacol. 1997 Feb;73(2):105-12.