ID: ALA4649825

Max Phase: Preclinical

Molecular Formula: C22H20F3N7S

Molecular Weight: 471.51

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1nsc(N2CC3CCC(C2)C3Nc2nc3c(-c4ccc(F)c(F)c4F)cccn3n2)n1

Standard InChI:  InChI=1S/C22H20F3N7S/c1-11-26-22(33-30-11)31-9-12-4-5-13(10-31)19(12)27-21-28-20-15(3-2-8-32(20)29-21)14-6-7-16(23)18(25)17(14)24/h2-3,6-8,12-13,19H,4-5,9-10H2,1H3,(H,27,29)

Standard InChI Key:  IAINSZMFDDIZGX-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 471.51

Molecular Weight (Monoisotopic): 471.1453

AlogP: 4.30

#Rotatable Bonds: 4

Polar Surface Area: 71.24

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.84

CX Basic pKa: 2.68

CX LogP: 5.45

CX LogD: 5.45

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.45

Np Likeness Score: -1.42

References

1. Rodríguez Sarmiento RM, Bissantz C, Bylund J, Limberg A, Neidhart W, Jakob-Roetne R, Wang L, Baumann K..  (2020)  Stepwise Design of γ-Secretase Modulators with an Advanced Profile by Judicious Coordinated Structural Replacements and an Unconventional Phenyl Ring Bioisostere.,  63  (15): [PMID:32706964] [10.1021/acs.jmedchem.0c00909]

Source

Source(1):

• Scientific Literature