ID: ALA5269905

Max Phase: Preclinical

Molecular Formula: C26H18F3N3O4S

Molecular Weight: 525.51

Representations

Canonical SMILES:  O=c1c2cc(NS(=O)(=O)c3ccccc3OC(F)(F)F)ccc2cc2n1CCc1c-2[nH]c2ccccc12

Standard InChI:  InChI=1S/C26H18F3N3O4S/c27-26(28,29)36-22-7-3-4-8-23(22)37(34,35)31-16-10-9-15-13-21-24-18(17-5-1-2-6-20(17)30-24)11-12-32(21)25(33)19(15)14-16/h1-10,13-14,30-31H,11-12H2

Standard InChI Key:  YLQYXLLBPBPCNG-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 525.51

Molecular Weight (Monoisotopic): 525.0970

AlogP: 5.41

#Rotatable Bonds: 4

Polar Surface Area: 93.19

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.86

CX Basic pKa:

CX LogP: 4.82

CX LogD: 4.32

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.33

Np Likeness Score: -0.85

References

1. Beato A, Gori A, Boucherle B, Peuchmaur M, Haudecoeur R..  (2021)  β-Carboline as a Privileged Scaffold for Multitarget Strategies in Alzheimer's Disease Therapy.,  64  (3.0): [PMID:33528252] [10.1021/acs.jmedchem.0c01887]

Source

Source(1):

• Scientific Literature