ID: ALA5197657

Max Phase: Preclinical

Molecular Formula: C10H8N2O2

Molecular Weight: 188.19

Representations

Canonical SMILES:  NC(=O)c1ncoc1-c1ccccc1

Standard InChI:  InChI=1S/C10H8N2O2/c11-10(13)8-9(14-6-12-8)7-4-2-1-3-5-7/h1-6H,(H2,11,13)

Standard InChI Key:  LXONVEYCDHPQSB-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: 188.19

Molecular Weight (Monoisotopic): 188.0586

AlogP: 1.44

#Rotatable Bonds: 2

Polar Surface Area: 69.12

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 0.72

CX LogD: 0.72

Aromatic Rings: 2

Heavy Atoms: 14

QED Weighted: 0.77

Np Likeness Score: -0.75

References

1. Shepherd C, Robinson S, Berizzi A, Thompson LEJ, Bird L, Culurgioni S, Varzandeh S, Rawlins PB, Olsen RHJ, Navratilova IH..  (2022)  Surface Plasmon Resonance Screening to Identify Active and Selective Adenosine Receptor Binding Fragments.,  13  (7.0): [PMID:35859869] [10.1021/acsmedchemlett.2c00099]

Source

Source(1):

• Scientific Literature