ID: ALA2441440

Max Phase: Preclinical

Molecular Formula: C23H26N6O2

Molecular Weight: 418.50

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  O=C(Cc1ccc(-n2cnnn2)cc1)N1CCN(CCc2ccc3c(c2)COC3)CC1

Standard InChI:  InChI=1S/C23H26N6O2/c30-23(14-18-2-5-22(6-3-18)29-17-24-25-26-29)28-11-9-27(10-12-28)8-7-19-1-4-20-15-31-16-21(20)13-19/h1-6,13,17H,7-12,14-16H2

Standard InChI Key:  AAYRYIFNKRSGOF-UHFFFAOYSA-N

Associated Targets(Human)

HERG 29587 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

ATP-sensitive inward rectifier potassium channel 1 862 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: 418.50Molecular Weight (Monoisotopic): 418.2117AlogP: 1.62#Rotatable Bonds: 6
Polar Surface Area: 76.38Molecular Species: NEUTRALHBA: 7HBD: 0
#RO5 Violations: 0HBA (Lipinski): 8HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 7.17CX LogP: 1.78CX LogD: 1.58
Aromatic Rings: 3Heavy Atoms: 31QED Weighted: 0.61Np Likeness Score: -1.92

References

1. Tang H, de Jesus RK, Walsh SP, Zhu Y, Yan Y, Priest BT, Swensen AM, Alonso-Galicia M, Felix JP, Brochu RM, Bailey T, Thomas-Fowlkes B, Zhou X, Pai LY, Hampton C, Hernandez M, Owens K, Roy S, Kaczorowski GJ, Yang L, Garcia ML, Pasternak A..  (2013)  Discovery of a novel sub-class of ROMK channel inhibitors typified by 5-(2-(4-(2-(4-(1H-Tetrazol-1-yl)phenyl)acetyl)piperazin-1-yl)ethyl)isobenzofuran-1(3H)-one.,  23  (21): [PMID:24075732] [10.1016/j.bmcl.2013.08.104]

Source