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

ID: ALA5191480

Chembl Id: CHEMBL5191480

PubChem CID: 168287877

Max Phase: Preclinical

Molecular Formula: C21H22FN3OS

Molecular Weight: 383.49

Names and Identifiers

Canonical SMILES:  CCc1cn(CCC#N)c(=O)c2sc(CN(CC)c3ccc(F)cc3)cc12

Standard InChI:  InChI=1S/C21H22FN3OS/c1-3-15-13-25(11-5-10-23)21(26)20-19(15)12-18(27-20)14-24(4-2)17-8-6-16(22)7-9-17/h6-9,12-13H,3-5,11,14H2,1-2H3

Standard InChI Key:  GDZUZOMECBQUNZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5191480

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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: 383.49

Molecular Weight (Monoisotopic): 383.1468

AlogP: 4.70

#Rotatable Bonds: 7

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: 1.73

CX LogP: 4.44

CX LogD: 4.44

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.59

Np Likeness Score: -1.84

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