7-[Benzyl(methyl)amino]-2-oxo-2H-chromene-3-carboximidamide diHydrochloride

ID: ALA3576875

Chembl Id: CHEMBL3576875

PubChem CID: 122177613

Max Phase: Preclinical

Molecular Formula: C18H18ClN3O2

Molecular Weight: 307.35

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CN(Cc1ccccc1)c1ccc2cc(C(=N)N)c(=O)oc2c1.Cl

Standard InChI:  InChI=1S/C18H17N3O2.ClH/c1-21(11-12-5-3-2-4-6-12)14-8-7-13-9-15(17(19)20)18(22)23-16(13)10-14;/h2-10H,11H2,1H3,(H3,19,20);1H

Standard InChI Key:  QXPKVOUDRMXLAC-UHFFFAOYSA-N

Associated Targets(Human)

ASIC1 Tchem Amiloride-sensitive cation channel 2, neuronal (57 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: 307.35Molecular Weight (Monoisotopic): 307.1321AlogP: 2.71#Rotatable Bonds: 4
Polar Surface Area: 83.32Molecular Species: BASEHBA: 4HBD: 2
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 8.57CX LogP: 2.47CX LogD: 1.29
Aromatic Rings: 3Heavy Atoms: 23QED Weighted: 0.44Np Likeness Score: -0.67

References

1. Buta A, Maximyuk O, Kovalskyy D, Sukach V, Vovk M, Ievglevskyi O, Isaeva E, Isaev D, Savotchenko A, Krishtal O..  (2015)  Novel Potent Orthosteric Antagonist of ASIC1a Prevents NMDAR-Dependent LTP Induction.,  58  (11): [PMID:25974655] [10.1021/jm5017329]

Source