ID: ALA5278019

Max Phase: Preclinical

Molecular Formula: C18H20F3NO3Si

Molecular Weight: 383.44

Representations

Canonical SMILES:  CC[Si](C#Cc1cccc2c1C=C([N+](=O)[O-])C(C(F)(F)F)O2)(CC)CC

Standard InChI:  InChI=1S/C18H20F3NO3Si/c1-4-26(5-2,6-3)11-10-13-8-7-9-16-14(13)12-15(22(23)24)17(25-16)18(19,20)21/h7-9,12,17H,4-6H2,1-3H3

Standard InChI Key:  URMQBWGZWPFQTI-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 383.44

Molecular Weight (Monoisotopic): 383.1165

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Jung YH, Shah Q, Lewicki SA, Pramanik A, Gopinatth V, Pelletier J, Sévigny J, Iqbal J, Jacobson KA..  (2022)  Synthesis and pharmacological characterization of multiply substituted 2H-chromene derivatives as P2Y₆ receptor antagonists.,  75  [PMID:36089113] [10.1016/j.bmcl.2022.128981]

Source

Source(1):

• Scientific Literature