ID: ALA2398773

Max Phase: Preclinical

Molecular Formula: C13H11ClN2O2

Molecular Weight: 262.70

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  COc1ccc(Cl)cc1C(=O)Nc1ccccn1

Standard InChI:  InChI=1S/C13H11ClN2O2/c1-18-11-6-5-9(14)8-10(11)13(17)16-12-4-2-3-7-15-12/h2-8H,1H3,(H,15,16,17)

Standard InChI Key:  NQOOFSBALAYYJZ-UHFFFAOYSA-N

Associated Targets(Human)

KCNMA1 Tclin Calcium-activated potassium channel alpha/beta 1 (32 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KCNMA1 Tclin Calcium-activated potassium channel subunit alpha-1 (435 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

Properties

Molecular Weight: 262.70Molecular Weight (Monoisotopic): 262.0509AlogP: 3.00#Rotatable Bonds: 3
Polar Surface Area: 51.22Molecular Species: NEUTRALHBA: 3HBD: 1
#RO5 Violations: 0HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: 13.82CX Basic pKa: 2.68CX LogP: 2.89CX LogD: 2.89
Aromatic Rings: 2Heavy Atoms: 18QED Weighted: 0.93Np Likeness Score: -1.83

References

1. Kirby RW, Martelli A, Calderone V, McKay NG, Lawson K..  (2013)  Large conductance Ca(2+)-activated K(+) channel (BKCa) activating properties of a series of novel N-arylbenzamides: Channel subunit dependent effects.,  21  (14): [PMID:23707646] [10.1016/j.bmc.2013.05.003]

Source