Details of the Drug

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]
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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

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]

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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
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	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.