ID: ALA3980608

Max Phase: Preclinical

Molecular Formula: C25H24ClF3N4O3

Molecular Weight: 520.94

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cn(-c2ccc3n(c2=O)CCN([C@@H](C)[C@@H]2CC[C@H](c4ccc(Cl)cc4C(F)(F)F)O2)C3=O)cn1

Standard InChI:  InChI=1S/C25H24ClF3N4O3/c1-14-12-31(13-30-14)19-5-6-20-24(35)32(9-10-33(20)23(19)34)15(2)21-7-8-22(36-21)17-4-3-16(26)11-18(17)25(27,28)29/h3-6,11-13,15,21-22H,7-10H2,1-2H3/t15-,21-,22+/m0/s1

Standard InChI Key:  MUDLWRHYTYCFBR-UZQPLGKSSA-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: 520.94

Molecular Weight (Monoisotopic): 520.1489

AlogP: 4.78

#Rotatable Bonds: 4

Polar Surface Area: 69.36

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 3.83

CX LogP: 3.39

CX LogD: 3.39

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.50

Np Likeness Score: -0.46

References

1.  (2015)  Substituted pyrido[1,2-a]pyrazines for the treatment of neurodegenerative and neurological disorders, 

2. Kumar D, Ganeshpurkar A, Kumar D, Modi G, Gupta SK, Singh SK..  (2018)  Secretase inhibitors for the treatment of Alzheimer's disease: Long road ahead.,  148  [PMID:29477076] [10.1016/j.ejmech.2018.02.035]

3. Bursavich MG, Harrison BA, Blain JF..  (2016)  Gamma Secretase Modulators: New Alzheimer's Drugs on the Horizon?,  59  (16): [PMID:27007185] [10.1021/acs.jmedchem.5b01960]

Source

Source(2):

• Scientific Literature
• BindingDB Database