ID: ALA4878227

Max Phase: Preclinical

Molecular Formula: C25H25N7O

Molecular Weight: 439.52

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  COc1cc(-c2n[nH]c3ccc(-c4nncn4C(C)C)cc23)cc(-n2cnc(C3CC3)c2)c1

Standard InChI:  InChI=1S/C25H25N7O/c1-15(2)32-14-27-30-25(32)17-6-7-22-21(10-17)24(29-28-22)18-8-19(11-20(9-18)33-3)31-12-23(26-13-31)16-4-5-16/h6-16H,4-5H2,1-3H3,(H,28,29)

Standard InChI Key:  ZENAXMDBEGZACM-UHFFFAOYSA-N

Associated Targets(Human)

Mitogen-activated protein kinase kinase kinase 5 1965 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: 439.52Molecular Weight (Monoisotopic): 439.2121AlogP: 5.14#Rotatable Bonds: 6
Polar Surface Area: 86.44Molecular Species: NEUTRALHBA: 7HBD: 1
#RO5 Violations: 1HBA (Lipinski): 8HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: 13.07CX Basic pKa: 5.75CX LogP: 3.79CX LogD: 3.78
Aromatic Rings: 5Heavy Atoms: 33QED Weighted: 0.40Np Likeness Score: -1.35

References

1. Hou S, Yang X, Yang Y, Tong Y, Chen Q, Wan B, Wei R, Lu T, Chen Y, Hu Q..  (2021)  Design, synthesis and biological evaluation of 1H-indazole derivatives as novel ASK1 inhibitors.,  220  [PMID:33906048] [10.1016/j.ejmech.2021.113482]

Source