ID: ALA5285133

Max Phase: Preclinical

Molecular Formula: C18H16N6

Molecular Weight: 316.37

Associated Items:

Representations

Canonical SMILES:  Cc1ccc(Nc2nc(N)nc3cc(-c4ccccc4)nn23)cc1

Standard InChI:  InChI=1S/C18H16N6/c1-12-7-9-14(10-8-12)20-18-22-17(19)21-16-11-15(23-24(16)18)13-5-3-2-4-6-13/h2-11H,1H3,(H3,19,20,21,22)

Standard InChI Key:  WSIJUPUWACMKBX-UHFFFAOYSA-N

Associated Targets(Human)

Calcitonin gene-related peptide 1 214 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: 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: 316.37Molecular Weight (Monoisotopic): 316.1436AlogP: 3.43#Rotatable Bonds: 3
Polar Surface Area: 81.13Molecular Species: NEUTRALHBA: 6HBD: 2
#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 3#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 1.95CX LogP: 4.49CX LogD: 4.49
Aromatic Rings: 4Heavy Atoms: 24QED Weighted: 0.61Np Likeness Score: -1.54

References

1. Alizadeh SR, Ebrahimzadeh MA..  (2021)  Pyrazolotriazines: Biological activities, synthetic strategies and recent developments.,  223  [PMID:34147747] [10.1016/j.ejmech.2021.113537]

Source