ID: ALA5269161

Max Phase: Preclinical

Molecular Formula: C17H14N2O3

Molecular Weight: 294.31

Representations

Canonical SMILES:  COc1ccc(NC(=O)c2c[nH]c3ccccc3c2=O)cc1

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

Standard InChI Key:  UFDILRBQIHLZHV-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: 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: 10.58

CX Basic pKa:

CX LogP: 2.81

CX LogD: 2.81

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.78

Np Likeness Score: -0.91

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