Details of the Drug

General Information of Drug (ID: DMLKPZ6)

Drug Name

RP73870

Synonyms

RP 73870

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): 2

Molecular Weight (mw)

554.6

Logarithm of the Partition Coefficient (xlogp)

2.2

Rotatable Bond Count (rotbonds)

11

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C27H30N4O7S
IUPAC Name: 2-[3-[[2-(3-methoxy-N-[2-(N-methylanilino)-2-oxoethyl]anilino)-2-oxoethyl]carbamoylamino]phenyl]ethanesulfonic acid
Canonical SMILES: CN(C1=CC=CC=C1)C(=O)CN(C2=CC(=CC=C2)OC)C(=O)CNC(=O)NC3=CC=CC(=C3)CCS(=O)(=O)O
InChI: InChI=1S/C27H30N4O7S/c1-30(22-10-4-3-5-11-22)26(33)19-31(23-12-7-13-24(17-23)38-2)25(32)18-28-27(34)29-21-9-6-8-20(16-21)14-15-39(35,36)37/h3-13,16-17H,14-15,18-19H2,1-2H3,(H2,28,29,34)(H,35,36,37)
InChIKey: NGZMTMPEGDUWJQ-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]

------------------------------------------------------------------------------------

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: 3523).
2	Pharmacological analysis of CCK2 receptor antagonists using isolated rat stomach ECL cells. Br J Pharmacol. 1999 May;127(2):530-6.