ID: ALA2159691

Max Phase: Preclinical

Molecular Formula: C21H18ClF2NO4S

Molecular Weight: 453.89

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C21H18ClF2NO4S/c22-13-3-5-14(6-4-13)30(26,27)21-9-11-28-18(2-1-10-25)15(21)12-29-20-17(24)8-7-16(23)19(20)21/h3-8,15,18H,1-2,9,11-12H2/t15-,18-,21-/m0/s1

Standard InChI Key:  YBMCEYFBYSXPGP-XERREHJYSA-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: 453.89

Molecular Weight (Monoisotopic): 453.0613

AlogP: 4.39

#Rotatable Bonds: 4

Polar Surface Area: 76.39

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.56

CX LogD: 3.56

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.69

Np Likeness Score: -0.35

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