Details of the Drug

General Information of Drug (ID: DMNF70P)

Drug Name

IS1

Synonyms

N-{2-Furan-2-yl-1-[(pyridin-3-ylmethyl)-carbamoyl]-vinyl}-benzamide; IS1; AC1MFOLV; SMR000176552; Salor-int l253618-1ea; MLS000551960; GTPL8517; CHEMBL1499206; SCHEMBL10092076; MolPort-000-526-523; HMS2374A20; ZINC4892255; AKOS000531713; BAS 01151561; ACM324562018; ST053578; SR-01000425582; SR-01000425582-1; N-[(Z)-1-furan-2-yl-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide; N~1~-((Z)-2-(2-furyl)-1-{[(3-pyridylmethyl)amino]carbonyl}-1-ethenyl)benzamide

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): 0

Molecular Weight (mw)

347.4

Logarithm of the Partition Coefficient (xlogp)

2.2

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C20H17N3O3
IUPAC Name: N-[(Z)-1-(furan-2-yl)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide
Canonical SMILES: C1=CC=C(C=C1)C(=O)N/C(=C\\C2=CC=CO2)/C(=O)NCC3=CN=CC=C3
InChI: InChI=1S/C20H17N3O3/c24-19(16-7-2-1-3-8-16)23-18(12-17-9-5-11-26-17)20(25)22-14-15-6-4-10-21-13-15/h1-13H,14H2,(H,22,25)(H,23,24)/b18-12-
InChIKey: ANTQNDKESCDJPE-PDGQHHTCSA-N

Cross-matching ID

PubChem CID: 2874943
TTD ID: D0P5QU

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Prokineticin receptor-1 (PROKR1)	TTB9CIL	PKR1_HUMAN	Agonist	[2]

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

Molecular Interaction Atlas (MIA)

MIA Detail

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: 8517).
2	Discovery and cardioprotective effects of the first non-Peptide agonists of the G protein-coupled prokineticin receptor-1. PLoS One. 2015 Apr 1;10(4):e0121027.