ID: ALA4463769

Max Phase: Preclinical

Molecular Formula: C17H16FN5

Molecular Weight: 309.35

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  Cc1nn(-c2ncnc3c2CNC3)c(C)c1-c1cccc(F)c1

Standard InChI:  InChI=1S/C17H16FN5/c1-10-16(12-4-3-5-13(18)6-12)11(2)23(22-10)17-14-7-19-8-15(14)20-9-21-17/h3-6,9,19H,7-8H2,1-2H3

Standard InChI Key:  GNYSETQTYRTCCE-UHFFFAOYSA-N

Associated Targets(non-human)

Acid-sensing ion channel 1 41 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Acid-sensing ion channel 2 38 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Acid-sensing ion channel 1/2 25 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 309.35Molecular Weight (Monoisotopic): 309.1390AlogP: 2.69#Rotatable Bonds: 2
Polar Surface Area: 55.63Molecular Species: NEUTRALHBA: 5HBD: 1
#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 7.61CX LogP: 2.24CX LogD: 1.82
Aromatic Rings: 3Heavy Atoms: 23QED Weighted: 0.79Np Likeness Score: -1.42

References

1. Bencheva LI, De Matteo M, Ferrante L, Ferrara M, Prandi A, Randazzo P, Ronzoni S, Sinisi R, Seneci P, Summa V, Gallo M, Veneziano M, Cellucci A, Mazzocchi N, Menegon A, Di Fabio R..  (2019)  Identification of Isoform 2 Acid-Sensing Ion Channel Inhibitors as Tool Compounds for Target Validation Studies in CNS.,  10  (4): [PMID:30996808] [10.1021/acsmedchemlett.8b00591]

Source