ID: ALA3814503

Max Phase: Preclinical

Molecular Formula: C26H25F3N4O4

Molecular Weight: 514.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(-c2nnc3n2CCC[C@]3(Oc2cc(F)c(F)c(F)c2)C(C)(C)O)ccc1-c1cnc(C)o1

Standard InChI:  InChI=1S/C26H25F3N4O4/c1-14-30-13-21(36-14)17-7-6-15(10-20(17)35-4)23-31-32-24-26(25(2,3)34,8-5-9-33(23)24)37-16-11-18(27)22(29)19(28)12-16/h6-7,10-13,34H,5,8-9H2,1-4H3/t26-/m1/s1

Standard InChI Key:  TYZSJCRDLQKNAA-AREMUKBSSA-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: 514.50

Molecular Weight (Monoisotopic): 514.1828

AlogP: 5.17

#Rotatable Bonds: 6

Polar Surface Area: 95.43

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.81

CX Basic pKa: 1.47

CX LogP: 3.39

CX LogD: 3.39

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.35

Np Likeness Score: -0.59

References

1. Takai T, Koike T, Nakamura M, Kajita Y, Yamashita T, Taya N, Tsukamoto T, Watanabe T, Murakami K, Igari T, Kamata M..  (2016)  Discovery of novel 5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine derivatives as γ-secretase modulators (Part 2).,  24  (14): [PMID:27255179] [10.1016/j.bmc.2016.05.040]

2. Mekala, Shekar, Nelson, Grady, Li, Yue-Ming.  (2020)  Recent developments of small molecule gamma-secretase modulators for Alzheimer''s disease,  11  (9): [PMID:33479693] [10.1039/d0md00196a]

3. Wen J, Liu D, Zhao L..  (2022)  Small molecules targeting γ-secretase and their potential biological applications.,  232  [PMID:35176561] [10.1016/j.ejmech.2022.114169]

Source

Source(1):

• Scientific Literature