Details of the Drug

General Information of Drug (ID: DMHX9CT)

Drug Name

R-820

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
------------------------------------------------------------------------------------

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

510.6

Logarithm of the Partition Coefficient (xlogp)

3.1

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C30H30N4O4
IUPAC Name: (2S,4R)-N-[(1S)-2-[benzyl(methyl)amino]-2-oxo-1-phenylethyl]-4-hydroxy-1-(1H-indole-3-carbonyl)pyrrolidine-2-carboxamide
Canonical SMILES: CN(CC1=CC=CC=C1)C(=O)[C@H](C2=CC=CC=C2)NC(=O)[C@@H]3C[C@H](CN3C(=O)C4=CNC5=CC=CC=C54)O
InChI: InChI=1S/C30H30N4O4/c1-33(18-20-10-4-2-5-11-20)30(38)27(21-12-6-3-7-13-21)32-28(36)26-16-22(35)19-34(26)29(37)24-17-31-25-15-9-8-14-23(24)25/h2-15,17,22,26-27,31,35H,16,18-19H2,1H3,(H,32,36)/t22-,26+,27+/m1/s1
InChIKey: JSNQZGVYABLKPW-ICTDUYRTSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

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
Neuromedin-K receptor (TACR3)	DTT	TACR3	3.59E-01	0.04	0.12
Neuromedin-K receptor (TACR3)	DTT	TACR3	5.19E-01	-4.10E-03	-0.03

Molecular Expression Atlas (MEA)

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Implication of nigral tachykinin NK3 receptors in the maintenance of hypertension in spontaneously hypertensive rats: a pharmacologic and autoradiographic study. Br J Pharmacol. 2003 Feb;138(4):554-63.