ID: ALA5280827

Max Phase: Preclinical

Molecular Formula: C19H9F6NO3

Molecular Weight: 413.27

Representations

Canonical SMILES:  O=[N+]([O-])C1=Cc2cc(C#Cc3ccc(C(F)(F)F)cc3)ccc2OC1C(F)(F)F

Standard InChI:  InChI=1S/C19H9F6NO3/c20-18(21,22)14-6-3-11(4-7-14)1-2-12-5-8-16-13(9-12)10-15(26(27)28)17(29-16)19(23,24)25/h3-10,17H

Standard InChI Key:  IPULFSRRVIRPQW-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: 413.27

Molecular Weight (Monoisotopic): 413.0487

AlogP: 5.05

#Rotatable Bonds: 1

Polar Surface Area: 52.37

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.54

CX LogD: 5.54

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.28

Np Likeness Score: -0.52

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