ID: ALA4648401

Max Phase: Preclinical

Molecular Formula: C23H21F3N2O3

Molecular Weight: 430.43

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(OC[C@@H]2c3cccn3CC(=O)N2Cc2cccc(C(F)(F)F)c2)cc1

Standard InChI:  InChI=1S/C23H21F3N2O3/c1-30-18-7-9-19(10-8-18)31-15-21-20-6-3-11-27(20)14-22(29)28(21)13-16-4-2-5-17(12-16)23(24,25)26/h2-12,21H,13-15H2,1H3/t21-/m1/s1

Standard InChI Key:  ICTAFEYOSOHQHR-OAQYLSRUSA-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: 430.43

Molecular Weight (Monoisotopic): 430.1504

AlogP: 4.68

#Rotatable Bonds: 6

Polar Surface Area: 43.70

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.21

CX LogD: 4.21

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.57

Np Likeness Score: -1.12

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