Details of the Drug

General Information of Drug (ID: DM7IEL2)

Drug Name

FD-1

Synonyms

GTPL1182

Indication

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

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

509.6

Logarithm of the Partition Coefficient (xlogp)

7

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C28H35N3O6
IUPAC Name: 5-[(3,5,5,6,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl)oxy]-N-(2,4,6-trimethoxypyrimidin-5-yl)furan-2-carboxamide
Canonical SMILES: CC1CC(C2=C(C1(C)C)C=C(C(=C2)OC3=CC=C(O3)C(=O)NC4=C(N=C(N=C4OC)OC)OC)C)(C)C
InChI: InChI=1S/C28H35N3O6/c1-15-12-18-17(27(3,4)14-16(2)28(18,5)6)13-20(15)37-21-11-10-19(36-21)23(32)29-22-24(33-7)30-26(35-9)31-25(22)34-8/h10-13,16H,14H2,1-9H3,(H,29,32)
InChIKey: JTFNDUMPCFHPFC-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Gonadotropin-releasing hormone receptor (GNRHR)	TT8R70G	GNRHR_HUMAN	Antagonist	[2]

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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: 1182).
2	Amiloride derivatives and a nonpeptidic antagonist bind at two distinct allosteric sites in the human gonadotropin-releasing hormone receptor. Mol Pharmacol. 2008 Jun;73(6):1808-15.