ID: ALA4635478

Max Phase: Preclinical

Molecular Formula: C19H21F3N6OS

Molecular Weight: 438.48

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3c(OCC(F)(F)F)cccn3n2)sn1

Standard InChI:  InChI=1S/C19H21F3N6OS/c1-11-7-15(30-26-11)27-8-12-4-5-13(9-27)16(12)23-18-24-17-14(29-10-19(20,21)22)3-2-6-28(17)25-18/h2-3,6-7,12-13,16H,4-5,8-10H2,1H3,(H,23,25)/t12-,13+,16-

Standard InChI Key:  YKVXIQFXZBXIMS-YWVIFJGQSA-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: 438.48

Molecular Weight (Monoisotopic): 438.1450

AlogP: 3.76

#Rotatable Bonds: 5

Polar Surface Area: 67.58

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.69

CX Basic pKa: 4.66

CX LogP: 3.79

CX LogD: 3.79

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.65

Np Likeness Score: -1.51

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