N-[(1R,5S,8r)-3-(3-Methyl-1,2,4-oxadiazol-5-yl)-3-azabicyclo[3.2.1]octan-8-yl]-8-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine

ID: ALA4649550

Chembl Id: CHEMBL4649550

PubChem CID: 129216689

Max Phase: Preclinical

Molecular Formula: C19H19F6N7O2

Molecular Weight: 491.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1noc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3c(OCC(F)(F)F)ccc(C(F)(F)F)n3n2)n1

Standard InChI:  InChI=1S/C19H19F6N7O2/c1-9-26-17(34-30-9)31-6-10-2-3-11(7-31)14(10)27-16-28-15-12(33-8-18(20,21)22)4-5-13(19(23,24)25)32(15)29-16/h4-5,10-11,14H,2-3,6-8H2,1H3,(H,27,29)/t10-,11+,14-

Standard InChI Key:  CXJQWJBRXYDTFP-GNXNZQSNSA-N

Alternative Forms

1. Parent:

   

   ALA4649550

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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

Calculated Properties

Molecular Weight: 491.40

Molecular Weight (Monoisotopic): 491.1504

AlogP: 3.71

#Rotatable Bonds: 5

Polar Surface Area: 93.61

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.66

CX Basic pKa: 1.08

CX LogP: 4.47

CX LogD: 4.47

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.54

Np Likeness Score: -1.48

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