3-(2-((Ethyl(4-fluorophenyl)amino)methyl)-4-oxothieno[3,2-c]pyridin-5(4H)-yl)propanenitrile

ID: ALA5197314

Chembl Id: CHEMBL5197314

PubChem CID: 168289315

Max Phase: Preclinical

Molecular Formula: C19H18FN3OS

Molecular Weight: 355.44

Names and Identifiers

Canonical SMILES:  CCN(Cc1cc2c(=O)n(CCC#N)ccc2s1)c1ccc(F)cc1

Standard InChI:  InChI=1S/C19H18FN3OS/c1-2-22(15-6-4-14(20)5-7-15)13-16-12-17-18(25-16)8-11-23(19(17)24)10-3-9-21/h4-8,11-12H,2-3,10,13H2,1H3

Standard InChI Key:  IPSTVGXQHSJGDS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5197314

   ---

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

Calculated Properties

Molecular Weight: 355.44

Molecular Weight (Monoisotopic): 355.1155

AlogP: 4.14

#Rotatable Bonds: 6

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: 1.81

CX LogP: 3.70

CX LogD: 3.70

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.67

Np Likeness Score: -2.05

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