rac-6-Chloro-3-nitro-2-(trifluoromethyl)-2H-chromene

ID: ALA5279730

Chembl Id: CHEMBL5279730

Max Phase: Preclinical

Molecular Formula: C10H5ClF3NO3

Molecular Weight: 279.60

Names and Identifiers

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

Standard InChI:  InChI=1S/C10H5ClF3NO3/c11-6-1-2-8-5(3-6)4-7(15(16)17)9(18-8)10(12,13)14/h1-4,9H

Standard InChI Key:  MZKIMVRXOFRAQO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5279730

   ---

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: 279.60

Molecular Weight (Monoisotopic): 278.9910

AlogP: 3.28

#Rotatable Bonds: 1

Polar Surface Area: 52.37

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.14

CX LogD: 3.14

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.59

Np Likeness Score: -0.63

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