ID: ALA3618230

Max Phase: Preclinical

Molecular Formula: C24H20ClF3N4O2

Molecular Weight: 488.90

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(-c2nnc3n2CCC[C@@H]3c2ccc(Cl)cc2C(F)(F)F)ccc1-c1cnc(C)o1

Standard InChI:  InChI=1S/C24H20ClF3N4O2/c1-13-29-12-21(34-13)18-7-5-14(10-20(18)33-2)22-30-31-23-17(4-3-9-32(22)23)16-8-6-15(25)11-19(16)24(26,27)28/h5-8,10-12,17H,3-4,9H2,1-2H3/t17-/m1/s1

Standard InChI Key:  AFBKWRWMZOOOIR-QGZVFWFLSA-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: 488.90

Molecular Weight (Monoisotopic): 488.1227

AlogP: 6.52

#Rotatable Bonds: 4

Polar Surface Area: 65.97

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: 2.21

CX LogP: 4.57

CX LogD: 4.57

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.33

Np Likeness Score: -1.02

References

1. Takai T, Hoashi Y, Tomata Y, Morimoto S, Nakamura M, Watanabe T, Igari T, Koike T..  (2015)  Discovery of novel 5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine derivatives as γ-secretase modulators.,  25  (19): [PMID:26298496] [10.1016/j.bmcl.2015.07.101]

Source

Source(1):

• Scientific Literature