ID: ALA5192117

Max Phase: Preclinical

Molecular Formula: C18H16FN3OS

Molecular Weight: 341.41

Representations

Canonical SMILES:  CCN(Cc1cc2ccn(CC#N)c(=O)c2s1)c1ccc(F)cc1

Standard InChI:  InChI=1S/C18H16FN3OS/c1-2-21(15-5-3-14(19)4-6-15)12-16-11-13-7-9-22(10-8-20)18(23)17(13)24-16/h3-7,9,11H,2,10,12H2,1H3

Standard InChI Key:  RZVSDCRTHGMYRE-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: 341.41

Molecular Weight (Monoisotopic): 341.0998

AlogP: 3.75

#Rotatable Bonds: 5

Polar Surface Area: 49.03

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.76

CX LogP: 3.46

CX LogD: 3.46

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.71

Np Likeness Score: -1.89

References

1. Sakurai F, Yukawa T, Kina A, Murakami M, Takami K, Morimoto S, Seto M, Kamata M, Yamashita T, Nakashima K, Narita N, Bettini E, Ugolini A, Corsi M, Hasui T..  (2022)  Discovery of Pyrazolo[1,5-a]pyrazin-4-ones as Potent and Brain Penetrant GluN2A-Selective Positive Allosteric Modulators Reducing AMPA Receptor Binding Activity.,  56  [PMID:35051811] [10.1016/j.bmc.2021.116576]

Source

Source(1):

• Scientific Literature