ID: ALA5274964

Max Phase: Preclinical

Molecular Formula: C20H25NO3Si

Molecular Weight: 355.51

Representations

Canonical SMILES:  CC[Si](C#Cc1ccc2c(c1)C=C([N+](=O)[O-])C(C1CC1)O2)(CC)CC

Standard InChI:  InChI=1S/C20H25NO3Si/c1-4-25(5-2,6-3)12-11-15-7-10-19-17(13-15)14-18(21(22)23)20(24-19)16-8-9-16/h7,10,13-14,16,20H,4-6,8-9H2,1-3H3

Standard InChI Key:  UJZVGSWUAQQALY-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: 355.51

Molecular Weight (Monoisotopic): 355.1604

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