8-(2,2-Difluoroethoxy)-N-[(1R,5S,8r)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-5-(trifluoromethyl)-[1,2,4]triazolo-[1,5-a]pyridin-2-amine

ID: ALA4642178

Chembl Id: CHEMBL4642178

PubChem CID: 129232711

Max Phase: Preclinical

Molecular Formula: C21H22F5N7O

Molecular Weight: 483.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3c(OCC(F)F)ccc(C(F)(F)F)n3n2)ncn1

Standard InChI:  InChI=1S/C21H22F5N7O/c1-11-6-17(28-10-27-11)32-7-12-2-3-13(8-32)18(12)29-20-30-19-14(34-9-16(22)23)4-5-15(21(24,25)26)33(19)31-20/h4-6,10,12-13,16,18H,2-3,7-9H2,1H3,(H,29,31)/t12-,13+,18-

Standard InChI Key:  SBIKCUDPZRLNAC-IVWMJMPLSA-N

Alternative Forms

1. Parent:

   

   ALA4642178

   ---

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: 483.45

Molecular Weight (Monoisotopic): 483.1806

AlogP: 3.82

#Rotatable Bonds: 6

Polar Surface Area: 80.47

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.66

CX Basic pKa: 5.96

CX LogP: 3.64

CX LogD: 3.62

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.53

Np Likeness Score: -1.43

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