ID: ALA4639184

Max Phase: Preclinical

Molecular Formula: C18H20F3N7OS

Molecular Weight: 439.47

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1nsc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3c(OCC(F)(F)F)cccn3n2)n1

Standard InChI:  InChI=1S/C18H20F3N7OS/c1-10-22-17(30-26-10)27-7-11-4-5-12(8-27)14(11)23-16-24-15-13(29-9-18(19,20)21)3-2-6-28(15)25-16/h2-3,6,11-12,14H,4-5,7-9H2,1H3,(H,23,25)/t11-,12+,14-

Standard InChI Key:  QRNBVQVYYYFGKJ-DABQJJPHSA-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: 439.47

Molecular Weight (Monoisotopic): 439.1402

AlogP: 3.16

#Rotatable Bonds: 5

Polar Surface Area: 80.47

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.69

CX Basic pKa: 2.66

CX LogP: 4.10

CX LogD: 4.10

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.65

Np Likeness Score: -1.60

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