ID: ALA5279172

Max Phase: Preclinical

Molecular Formula: C18H9ClF3NO3

Molecular Weight: 379.72

Representations

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

Standard InChI:  InChI=1S/C18H9ClF3NO3/c19-14-6-3-11(4-7-14)1-2-12-5-8-16-13(9-12)10-15(23(24)25)17(26-16)18(20,21)22/h3-10,17H

Standard InChI Key:  AJZHSWJVTHNQNX-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: 379.72

Molecular Weight (Monoisotopic): 379.0223

AlogP: 4.68

#Rotatable Bonds: 1

Polar Surface Area: 52.37

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.26

CX LogD: 5.26

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.41

Np Likeness Score: -0.57

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