Details of the Drug

General Information of Drug (ID: DM4EX8Y)

Drug Name

diamide 7

Synonyms

CHEMBL1770298; diamide 7; GTPL5830; BDBM50418334

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): 0

Molecular Weight (mw)

394.5

Logarithm of the Partition Coefficient (xlogp)

4.8

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C22H22N2O3S
IUPAC Name: N-[2-(2,6-dimethylanilino)-1-(5-methylthiophen-2-yl)-2-oxoethyl]-2-hydroxybenzamide
Canonical SMILES: CC1=C(C(=CC=C1)C)NC(=O)C(C2=CC=C(S2)C)NC(=O)C3=CC=CC=C3O
InChI: InChI=1S/C22H22N2O3S/c1-13-7-6-8-14(2)19(13)23-22(27)20(18-12-11-15(3)28-18)24-21(26)16-9-4-5-10-17(16)25/h4-12,20,25H,1-3H3,(H,23,27)(H,24,26)
InChIKey: AHTURLVFIJHCLS-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
N-formyl peptide receptor (FPR1)	TT5Y4EM	FPR1_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: 5830).
2	Discovery of small molecule human FPR1 receptor antagonists. Bioorg Med Chem Lett. 2011 May 15;21(10):2991-7.