ID: ALA5283362

Max Phase: Preclinical

Molecular Formula: C19H12F3NO4

Molecular Weight: 375.30

Representations

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

Standard InChI:  InChI=1S/C19H12F3NO4/c20-19(21,22)18-16(23(25)26)10-15-9-13(7-8-17(15)27-18)4-1-12-2-5-14(11-24)6-3-12/h2-3,5-10,18,24H,11H2

Standard InChI Key:  DMAGHFXHRJCHRS-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: 375.30

Molecular Weight (Monoisotopic): 375.0718

AlogP: 3.52

#Rotatable Bonds: 2

Polar Surface Area: 72.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.89

CX LogD: 3.89

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.50

Np Likeness Score: -0.14

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