ID: ALA2159686

Max Phase: Preclinical

Molecular Formula: C21H21ClF2O6S2

Molecular Weight: 506.98

Molecule Type: Small molecule

Representations

Canonical SMILES:  CS(=O)(=O)CC[C@H]1OCC[C@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@H]12

Standard InChI:  InChI=1S/C21H21ClF2O6S2/c1-31(25,26)11-8-18-15-12-30-20-17(24)7-6-16(23)19(20)21(15,9-10-29-18)32(27,28)14-4-2-13(22)3-5-14/h2-7,15,18H,8-12H2,1H3/t15-,18-,21-/m1/s1

Standard InChI Key:  AMXSRXZYBDALJG-FQELHTAISA-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: 506.98

Molecular Weight (Monoisotopic): 506.0436

AlogP: 3.52

#Rotatable Bonds: 5

Polar Surface Area: 86.74

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.23

CX LogD: 2.23

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.62

Np Likeness Score: -0.34

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