Details of the Drug

General Information of Drug (ID: DM4YQV0)

Drug Name

MK-771

Synonyms

66537-55-1

Indication

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

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

394.5

Logarithm of the Partition Coefficient (xlogp)

-2.1

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C16H22N6O4S
IUPAC Name: (4S)-3-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-6-oxopiperidine-2-carbonyl]amino]propanoyl]-1,3-thiazolidine-4-carboxamide
Canonical SMILES: C1C[C@H](NC(=O)C1)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N3CSC[C@@H]3C(=O)N
InChI: InChI=1S/C16H22N6O4S/c17-14(24)12-6-27-8-22(12)16(26)11(4-9-5-18-7-19-9)21-15(25)10-2-1-3-13(23)20-10/h5,7,10-12H,1-4,6,8H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12+/m0/s1
InChIKey: OGUDACTYCTVDNZ-SDDRHHMPSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Thyrotropin-releasing hormone receptor (TRHR)	TT4J8MF	TRFR_HUMAN	Modulator	[1]

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

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
Thyrotropin-releasing hormone receptor (TRHR)	DTT	TRHR	2.98E-01	0.11	0.61

Molecular Expression Atlas (MEA)

Jump to Detail Molecular Expression Atlas of This Drug

References

1	TRH analog MK-771 reverses neurochemical and learning deficits in medial septal-lesioned rats. Peptides. 1989 Jan-Feb;10(1):121-4.