ID: ALA2159688

Max Phase: Preclinical

Molecular Formula: C20H19ClF2O5S

Molecular Weight: 444.88

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=S(=O)(c1ccc(Cl)cc1)[C@]12CCO[C@H](CCO)[C@H]1COc1c(F)ccc(F)c12

Standard InChI:  InChI=1S/C20H19ClF2O5S/c21-12-1-3-13(4-2-12)29(25,26)20-8-10-27-17(7-9-24)14(20)11-28-19-16(23)6-5-15(22)18(19)20/h1-6,14,17,24H,7-11H2/t14-,17-,20-/m1/s1

Standard InChI Key:  OIAYKSYVOPWLJU-WIBUTAKZSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 444.88

Molecular Weight (Monoisotopic): 444.0610

AlogP: 3.47

#Rotatable Bonds: 4

Polar Surface Area: 72.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.86

CX LogD: 2.86

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.78

Np Likeness Score: -0.11

References

1. Wu WL, Domalski M, Burnett DA, Josien H, Bara T, Rajagopalan M, Xu R, Clader J, Greenlee WJ, Brunskill A, Hyde LA, Del Vecchio RA, Cohen-Williams ME, Song L, Lee J, Terracina G, Zhang Q, Nomeir A, Parker EM, Zhang L..  (2012)  Discovery of SCH 900229, a Potent Presenilin 1 Selective γ-Secretase Inhibitor for the Treatment of Alzheimer's Disease.,  3  (11): [PMID:24900404] [10.1021/ml300044f]

Source

Source(1):

• Scientific Literature