ID: ALA5268554

Max Phase: Preclinical

Molecular Formula: C18H16N2O3

Molecular Weight: 308.34

Representations

Canonical SMILES:  COc1ccc(NC(=O)c2c[nH]c3ccccc3c2=O)c(C)c1

Standard InChI:  InChI=1S/C18H16N2O3/c1-11-9-12(23-2)7-8-15(11)20-18(22)14-10-19-16-6-4-3-5-13(16)17(14)21/h3-10H,1-2H3,(H,19,21)(H,20,22)

Standard InChI Key:  POJUXPCWWSSYJB-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: 308.34

Molecular Weight (Monoisotopic): 308.1161

AlogP: 3.10

#Rotatable Bonds: 3

Polar Surface Area: 71.19

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.57

CX Basic pKa:

CX LogP: 3.33

CX LogD: 3.33

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.78

Np Likeness Score: -1.10

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