6-iodo-3-nitro-2-(trifluoromethyl)-2H-chromene

ID: ALA4875858

Chembl Id: CHEMBL4875858

PubChem CID: 163198500

Max Phase: Preclinical

Molecular Formula: C10H5F3INO3

Molecular Weight: 371.05

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C10H5F3INO3/c11-10(12,13)9-7(15(16)17)4-5-3-6(14)1-2-8(5)18-9/h1-4,9H

Standard InChI Key:  OPOOLSURVZPHRO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4875858

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 371.05

Molecular Weight (Monoisotopic): 370.9266

AlogP: 3.23

#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: 3.47

CX LogD: 3.47

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.43

Np Likeness Score: -0.68

References

1. Jung YH, Jain S, Gopinatth V, Phung NB, Gao ZG, Jacobson KA..  (2021)  Structure activity relationship of 3-nitro-2-(trifluoromethyl)-2H-chromene derivatives as P2Y₆ receptor antagonists.,  41  [PMID:33831560] [10.1016/j.bmcl.2021.128008]

2. 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