ID: ALA4648481

Max Phase: Preclinical

Molecular Formula: C24H22F3N3O4

Molecular Weight: 473.45

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc2c(cc1OC)C(COc1ncccn1)N(C(=O)c1cccc(C(F)(F)F)c1)CC2

Standard InChI:  InChI=1S/C24H22F3N3O4/c1-32-20-12-15-7-10-30(22(31)16-5-3-6-17(11-16)24(25,26)27)19(18(15)13-21(20)33-2)14-34-23-28-8-4-9-29-23/h3-6,8-9,11-13,19H,7,10,14H2,1-2H3

Standard InChI Key:  NLQZNWZROVZWKZ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 473.45

Molecular Weight (Monoisotopic): 473.1562

AlogP: 4.33

#Rotatable Bonds: 6

Polar Surface Area: 73.78

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.91

CX LogP: 4.06

CX LogD: 4.06

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.53

Np Likeness Score: -0.89

References

1. Epplin MP, Mohan A, Harris LD, Zhu Z, Strong KL, Bacsa J, Le P, Menaldino DS, Traynelis SF, Liotta DC..  (2020)  Discovery of Dihydropyrrolo[1,2-a]pyrazin-3(4H)-one-Based Second-Generation GluN2C- and GluN2D-Selective Positive Allosteric Modulators (PAMs) of the N-Methyl-d-Aspartate (NMDA) Receptor.,  63  (14): [PMID:32538088] [10.1021/acs.jmedchem.9b01733]

Source

Source(1):

• Scientific Literature