rac-6,8-Difluoro-3-nitro-2-(trifluoromethyl)-2H-chromene

ID: ALA5280754

Chembl Id: CHEMBL5280754

Max Phase: Preclinical

Molecular Formula: C10H4F5NO3

Molecular Weight: 281.14

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])C1=Cc2cc(F)cc(F)c2OC1C(F)(F)F

Standard InChI:  InChI=1S/C10H4F5NO3/c11-5-1-4-2-7(16(17)18)9(10(13,14)15)19-8(4)6(12)3-5/h1-3,9H

Standard InChI Key:  OYFAOYSXNIGVOR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5280754

   ---

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

Calculated Properties

Molecular Weight: 281.14

Molecular Weight (Monoisotopic): 281.0111

AlogP: 2.91

#Rotatable Bonds: 1

Polar Surface Area: 52.37

Molecular Species: ┄

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.82

CX LogD: 2.82

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.45

Np Likeness Score: -0.66

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