Details of the Drug

General Information of Drug (ID: DMWPDUZ)

Drug Name

BTRX-335140

Synonyms

CYM-53093; UNII-XK5ILZ28KI; XK5ILZ28KI; 2244614-14-8; 1-(6-Ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl)-N-(tetrahydro-2H-pyran-4-yl)piperidin-4 amine; CHEMBL4592045; SCHEMBL20670520; GTPL10452; BTRX335140; BCP32121; CYM53093; BDBM50531908; compound 58 [PMID: 30707578]; HY-124754; CS-0087593; BTRX 335140; BTRX335140; CYM-53093; CYM 53093; CYM53093; 1-(6-Ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl)-N-(tetrahydro-2H-pyran-4-yl)piperidin-4-amine; 1-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine; 4-Piperidinamine, 1-(6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-quinolinyl)-N-(tetrahydro-2H-pyran-4-yl)-

Indication

Disease Entry	ICD 11	Status	REF
Major depressive disorder	6A70.3	Phase 2	[1]
------------------------------------------------------------------------------------

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

453.6

Logarithm of the Partition Coefficient (xlogp)

4.7

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C25H32FN5O2
IUPAC Name: 1-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine
Canonical SMILES: CCC1=CC2=C(C(=C(N=C2C(=C1)F)N3CCC(CC3)NC4CCOCC4)C5=NC(=NO5)C)C
InChI: InChI=1S/C25H32FN5O2/c1-4-17-13-20-15(2)22(25-27-16(3)30-33-25)24(29-23(20)21(26)14-17)31-9-5-18(6-10-31)28-19-7-11-32-12-8-19/h13-14,18-19,28H,4-12H2,1-3H3
InChIKey: CQOJHAJWCDJEAT-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 137434175
CAS Number: 2244614-14-8
DrugBank ID: DB16068
TTD ID: DDK53C

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Opioid receptor kappa (OPRK1)	TTQW87Y	OPRK_HUMAN	Antagonist	[2]

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

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Major depressive disorder

ICD Disease Classification

6A70.3

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Opioid receptor kappa (OPRK1)	DTT	OPRK1	9.17E-01	0.04	0.1

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	ClinicalTrials.gov (NCT04221230) Study in Major Depressive Disorder With BTRX-335140 vs Placebo. U.S. National Institutes of Health.
2	Clinical pipeline report, company report or official report of BlackThorn Therapeutics.