General Information of Drug (ID: DMM41O9)

Drug Name
TP-680
Synonyms TP 680
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 619.7
Logarithm of the Partition Coefficient (xlogp) 2.9
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C35H33N5O4S
IUPAC Name
2-[(2R)-3-(4-benzhydrylpiperazin-1-yl)-2-(1H-indole-2-carbonylamino)-3-oxopropyl]sulfanylpyridine-3-carboxylic acid
Canonical SMILES
C1CN(CCN1C(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)[C@H](CSC4=C(C=CC=N4)C(=O)O)NC(=O)C5=CC6=CC=CC=C6N5
InChI
InChI=1S/C35H33N5O4S/c41-32(29-22-26-14-7-8-16-28(26)37-29)38-30(23-45-33-27(35(43)44)15-9-17-36-33)34(42)40-20-18-39(19-21-40)31(24-10-3-1-4-11-24)25-12-5-2-6-13-25/h1-17,22,30-31,37H,18-21,23H2,(H,38,41)(H,43,44)/t30-/m0/s1
InChIKey
JWXZKQOPZVEJHR-PMERELPUSA-N
Cross-matching ID
PubChem CID
9873836
TTD ID
D0ES2U

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]
Gastrin/cholecystokinin type B receptor (CCKBR) TTVFO0U GASR_HUMAN Antagonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
Gastrin/cholecystokinin type B receptor (CCKBR) DTT CCKBR 6.53E-01 1.00E-03 4.05E-03
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

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: 885).
2 Pharmacological profile of TP-680, a new cholecystokininA receptor antagonist. Br J Pharmacol. 1996 Apr;117(7):1558-64.