N-[4-(5-Oxo-4,5-dihydro-pyrazin-2-yl)-phenyl]-acetamide (SKF-94120)

ID: ALA76210

Chembl Id: CHEMBL76210

PubChem CID: 6917909

Max Phase: Preclinical

Molecular Formula: C12H11N3O2

Molecular Weight: 229.24

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Synonyms: SKF-94120 | skf94120|CHEMBL76210|SCHEMBL2778375|HKRDYSUZYCDGCG-UHFFFAOYSA-N|SKF-94120|5-(4-acetamidophenyl)-2(1H)-pyrazinone|5-(4-acetamidophenyl)-2-(1H)-pyrazinone

Canonical SMILES:  CC(=O)Nc1ccc(-c2cnc(O)cn2)cc1

Standard InChI:  InChI=1S/C12H11N3O2/c1-8(16)15-10-4-2-9(3-5-10)11-6-14-12(17)7-13-11/h2-7H,1H3,(H,14,17)(H,15,16)

Standard InChI Key:  HKRDYSUZYCDGCG-UHFFFAOYSA-N

Alternative Forms

Associated Targets(Human)

PDE4A Tclin Phosphodiesterase; PDE3 & PDE4 (301 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ADRB1 Tclin Beta-1 adrenergic receptor (6630 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 229.24Molecular Weight (Monoisotopic): 229.0851AlogP: 1.81#Rotatable Bonds: 2
Polar Surface Area: 75.11Molecular Species: NEUTRALHBA: 4HBD: 2
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 11.26CX Basic pKa: 0.19CX LogP: 1.10CX LogD: 1.10
Aromatic Rings: 2Heavy Atoms: 17QED Weighted: 0.82Np Likeness Score: -1.06

References

1. Erhardt PW..  (1987)  In search of the digitalis replacement.,  30  (2): [PMID:3027335] [10.1021/jm00385a001]

Source