ID: ALA5287533

Max Phase: Preclinical

Molecular Formula: C17H13ClN2O3

Molecular Weight: 328.75

Representations

Canonical SMILES:  COc1ccccc1NC(=O)c1c[nH]c2c(Cl)cccc2c1=O

Standard InChI:  InChI=1S/C17H13ClN2O3/c1-23-14-8-3-2-7-13(14)20-17(22)11-9-19-15-10(16(11)21)5-4-6-12(15)18/h2-9H,1H3,(H,19,21)(H,20,22)

Standard InChI Key:  KBXVKELVFMLQNL-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: 328.75

Molecular Weight (Monoisotopic): 328.0615

AlogP: 3.44

#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: 10.08

CX Basic pKa:

CX LogP: 3.42

CX LogD: 3.42

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.77

Np Likeness Score: -1.18

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