US8754075, 14

ID: ALA3680866

Chembl Id: CHEMBL3680866

PubChem CID: 66558691

Max Phase: Preclinical

Molecular Formula: C22H20F2N4O2

Molecular Weight: 410.42

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  C[C@]1(c2cc(NC(=O)c3ccc(C#CC4CC4)cn3)ccc2F)N=C(N)OC[C@@H]1F

Standard InChI:  InChI=1S/C22H20F2N4O2/c1-22(19(24)12-30-21(25)28-22)16-10-15(7-8-17(16)23)27-20(29)18-9-6-14(11-26-18)5-4-13-2-3-13/h6-11,13,19H,2-3,12H2,1H3,(H2,25,28)(H,27,29)/t19-,22+/m0/s1

Standard InChI Key:  JIXCAGUAYBCKGM-SIKLNZKXSA-N

Associated Targets(Human)

BACE1 Tchem Beta-secretase 1 (15641 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BACE2 Tchem Beta secretase 2 (1716 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

Calculated Properties

Molecular Weight: 410.42Molecular Weight (Monoisotopic): 410.1554AlogP: 3.13#Rotatable Bonds: 3
Polar Surface Area: 89.60Molecular Species: NEUTRALHBA: 5HBD: 2
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 6.21CX LogP: 3.66CX LogD: 3.63
Aromatic Rings: 2Heavy Atoms: 30QED Weighted: 0.76Np Likeness Score: -0.95

References

1.  (2014)  1,3-oxazines as BACE1 and/or BACE2 inhibitors, 

Source

Source(1):