ID: ALA4638913

Max Phase: Preclinical

Molecular Formula: C20H21F6N7O2

Molecular Weight: 505.42

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1nnc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3c(O[C@@H](C)C(F)(F)F)ccc(C(F)(F)F)n3n2)o1

Standard InChI:  InChI=1S/C20H21F6N7O2/c1-9(19(21,22)23)34-13-5-6-14(20(24,25)26)33-16(13)28-17(31-33)27-15-11-3-4-12(15)8-32(7-11)18-30-29-10(2)35-18/h5-6,9,11-12,15H,3-4,7-8H2,1-2H3,(H,27,31)/t9-,11-,12+,15-/m0/s1

Standard InChI Key:  PPZKUFDGGKRNJA-BTABJRDXSA-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: 505.42

Molecular Weight (Monoisotopic): 505.1661

AlogP: 4.10

#Rotatable Bonds: 5

Polar Surface Area: 93.61

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.65

CX Basic pKa: 0.89

CX LogP: 3.53

CX LogD: 3.53

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.52

Np Likeness Score: -1.04

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