ID: ALA4849961

Max Phase: Preclinical

Molecular Formula: C12H10F3N3O2

Molecular Weight: 285.23

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  Cn1ccc(-c2cc(C(=O)OCC(F)(F)F)ccn2)n1

Standard InChI:  InChI=1S/C12H10F3N3O2/c1-18-5-3-9(17-18)10-6-8(2-4-16-10)11(19)20-7-12(13,14)15/h2-6H,7H2,1H3

Standard InChI Key:  TWBUILDKPBEMOR-UHFFFAOYSA-N

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: 285.23Molecular Weight (Monoisotopic): 285.0725AlogP: 2.20#Rotatable Bonds: 3
Polar Surface Area: 57.01Molecular Species: NEUTRALHBA: 5HBD: 0
#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 1.21CX LogP: 2.56CX LogD: 2.56
Aromatic Rings: 2Heavy Atoms: 20QED Weighted: 0.81Np Likeness Score: -1.68

References

1. Wang T, Zhang R, Liu Y, Fang Z, Zhang H, Fan Y, Yang S, Xiang R..  (2021)  Discovery of a new class of JMJD6 inhibitors and structure-activity relationship study.,  44  [PMID:33991627] [10.1016/j.bmcl.2021.128109]

Source