Details of the Drug

General Information of Drug (ID: DMQ5GA9)

Drug Name

IS20

Synonyms

N-{2-(4-Methoxy-phenyl)-1-[(pyridin-3-ylmethyl)-carbamoyl]-vinyl}-benzamide; N-[(Z)-1-(4-methoxyphenyl)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide; IS20; AC1NU0FP; MLS001215457; GTPL8518; CHEMBL1387323; SCHEMBL10192303; MolPort-019-741-307; HMS2912O06; ZINC13370608; AKOS000531635; SMR000608280; BAS 01151555; ST50247237; SR-01000425577; SR-01000425577-1; (2Z)-3-(4-methoxyphenyl)-2-(phenylcarbonylamino)-N-(3-pyridylmethyl)prop-2-ena mide

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)

387.4

Logarithm of the Partition Coefficient (xlogp)

3.1

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C23H21N3O3
IUPAC Name: N-[(Z)-1-(4-methoxyphenyl)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide
Canonical SMILES: COC1=CC=C(C=C1)/C=C(/C(=O)NCC2=CN=CC=C2)\\NC(=O)C3=CC=CC=C3
InChI: InChI=1S/C23H21N3O3/c1-29-20-11-9-17(10-12-20)14-21(26-22(27)19-7-3-2-4-8-19)23(28)25-16-18-6-5-13-24-15-18/h2-15H,16H2,1H3,(H,25,28)(H,26,27)/b21-14-
InChIKey: KKDANILRTKQMGA-STZFKDTASA-N

Cross-matching ID

PubChem CID: 5442665
TTD ID: D0R5NA

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]

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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: 8518).
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.