ID: ALA5285710

Max Phase: Preclinical

Molecular Formula: C10H8INO3

Molecular Weight: 317.08

Representations

Canonical SMILES:  CC1Oc2ccc(I)cc2C=C1[N+](=O)[O-]

Standard InChI:  InChI=1S/C10H8INO3/c1-6-9(12(13)14)5-7-4-8(11)2-3-10(7)15-6/h2-6H,1H3

Standard InChI Key:  METHPNABYUCZBM-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: 317.08

Molecular Weight (Monoisotopic): 316.9549

AlogP: 2.69

#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: 2.87

CX LogD: 2.87

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.45

Np Likeness Score: -0.76

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