ID: ALA5271886

Max Phase: Preclinical

Molecular Formula: C16H12ClNO3

Molecular Weight: 301.73

Representations

Canonical SMILES:  O=C(Nc1cc(Cl)ccc1O)C1=Cc2ccccc2OC1

Standard InChI:  InChI=1S/C16H12ClNO3/c17-12-5-6-14(19)13(8-12)18-16(20)11-7-10-3-1-2-4-15(10)21-9-11/h1-8,19H,9H2,(H,18,20)

Standard InChI Key:  PCHMRYMBMYBGDC-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: 301.73

Molecular Weight (Monoisotopic): 301.0506

AlogP: 3.46

#Rotatable Bonds: 2

Polar Surface Area: 58.56

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.23

CX Basic pKa:

CX LogP: 3.35

CX LogD: 3.29

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.84

Np Likeness Score: -0.87

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