Details of the Drug

General Information of Drug (ID: DMSYQP9)

Drug Name

MF266-1

Synonyms

CHEMBL185346; MF266-1; GTPL6068; BDBM50160909; 1-[5-[3-[5-chloro-2-(phenylmethoxy)phenyl]thiophen-2-yl]pyridin-3-yl]-2,2,2-trifluoroethane-1,1-diol

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): 1

Molecular Weight (mw)

491.9

Logarithm of the Partition Coefficient (xlogp)

5.4

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C24H17ClF3NO3S
IUPAC Name: 1-[5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]pyridin-3-yl]-2,2,2-trifluoroethane-1,1-diol
Canonical SMILES: C1=CC=C(C=C1)COC2=C(C=C(C=C2)Cl)C3=C(SC=C3)C4=CC(=CN=C4)C(C(F)(F)F)(O)O
InChI: InChI=1S/C24H17ClF3NO3S/c25-18-6-7-21(32-14-15-4-2-1-3-5-15)20(11-18)19-8-9-33-22(19)16-10-17(13-29-12-16)23(30,31)24(26,27)28/h1-13,30-31H,14H2
InChIKey: JCCQFQOPADDTRS-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Prostaglandin E2 receptor EP1 (PTGER1)	TTG1QMU	PE2R1_HUMAN	Antagonist	[2]

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

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction 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: 6068).
2	MF498 [N-{[4-(5,9-Diethoxy-6-oxo-6,8-dihydro-7H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylbenzyl]sulfonyl}-2-(2-methoxyphenyl)acetamide], a selective E prostanoid receptor 4 antagonist, relieves joint inflammation and pain in rodent models of rheumatoid and osteoarthritis. J Pharmacol Exp Ther. 2008 May;325(2):425-34.