ID: ALA5275368

Max Phase: Preclinical

Molecular Formula: C17H14N2O3

Molecular Weight: 294.31

Representations

Canonical SMILES:  Cc1ccc(O)cc1NC(=O)c1c[nH]c2ccccc2c1=O

Standard InChI:  InChI=1S/C17H14N2O3/c1-10-6-7-11(20)8-15(10)19-17(22)13-9-18-14-5-3-2-4-12(14)16(13)21/h2-9,20H,1H3,(H,18,21)(H,19,22)

Standard InChI Key:  GGPOEJGRAMMOEN-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: 294.31

Molecular Weight (Monoisotopic): 294.1004

AlogP: 2.79

#Rotatable Bonds: 2

Polar Surface Area: 82.19

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.21

CX Basic pKa:

CX LogP: 3.18

CX LogD: 3.17

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.68

Np Likeness Score: -0.68

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