ID: ALA5280296

Max Phase: Preclinical

Molecular Formula: C18H14ClN3O3

Molecular Weight: 355.78

Representations

Canonical SMILES:  CC(=O)Nc1ccc(NC(=O)c2c[nH]c3c(Cl)cccc3c2=O)cc1

Standard InChI:  InChI=1S/C18H14ClN3O3/c1-10(23)21-11-5-7-12(8-6-11)22-18(25)14-9-20-16-13(17(14)24)3-2-4-15(16)19/h2-9H,1H3,(H,20,24)(H,21,23)(H,22,25)

Standard InChI Key:  HIJMQKFRILEBDM-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: 355.78

Molecular Weight (Monoisotopic): 355.0724

AlogP: 3.39

#Rotatable Bonds: 3

Polar Surface Area: 91.06

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.10

CX Basic pKa:

CX LogP: 2.81

CX LogD: 2.81

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.67

Np Likeness Score: -1.11

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