3-(2-((Ethyl(4-fluorophenyl)amino)methyl)-5-methyl-7-oxothieno[2,3-c]pyridin-6(7H)-yl)propanenitrile

ID: ALA5199303

Chembl Id: CHEMBL5199303

PubChem CID: 168290321

Max Phase: Preclinical

Molecular Formula: C20H20FN3OS

Molecular Weight: 369.47

Names and Identifiers

Canonical SMILES:  CCN(Cc1cc2cc(C)n(CCC#N)c(=O)c2s1)c1ccc(F)cc1

Standard InChI:  InChI=1S/C20H20FN3OS/c1-3-23(17-7-5-16(21)6-8-17)13-18-12-15-11-14(2)24(10-4-9-22)20(25)19(15)26-18/h5-8,11-12H,3-4,10,13H2,1-2H3

Standard InChI Key:  NPBOOUALJMWGCA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5199303

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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: 369.47

Molecular Weight (Monoisotopic): 369.1311

AlogP: 4.45

#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: 1.75

CX LogP: 3.90

CX LogD: 3.90

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.64

Np Likeness Score: -2.04

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