ID: ALA5271707

Max Phase: Preclinical

Molecular Formula: C17H15NO3

Molecular Weight: 281.31

Representations

Canonical SMILES:  COc1ccccc1NC(=O)C1=Cc2ccccc2OC1

Standard InChI:  InChI=1S/C17H15NO3/c1-20-16-9-5-3-7-14(16)18-17(19)13-10-12-6-2-4-8-15(12)21-11-13/h2-10H,11H2,1H3,(H,18,19)

Standard InChI Key:  ZYXWEUIMCFDKHS-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: 281.31

Molecular Weight (Monoisotopic): 281.1052

AlogP: 3.11

#Rotatable Bonds: 3

Polar Surface Area: 47.56

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.36

CX Basic pKa:

CX LogP: 2.89

CX LogD: 2.89

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.94

Np Likeness Score: -0.84

References

1. Chen X, Zhu H, Liu X, Li Q, Dong M..  (2023)  Design and synthesis of novel GluN2A NMDAR positive allosteric modulators via scaffold hopping strategy as anti-stroke therapeutic agents.,  83  [PMID:36934527] [10.1016/j.bmc.2023.117236]

Source

Source(1):

• Scientific Literature