N-(4-fluorobenzyl)-3-oxo-1,1-diphenyltetrahydro-1H-oxazolo[3,4-a]pyrazine-7(3H)-carboximidamide

ID: ALA5091859

Chembl Id: CHEMBL5091859

PubChem CID: 166633741

Max Phase: Preclinical

Molecular Formula: C26H25FN4O2

Molecular Weight: 444.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N=C(NCc1ccc(F)cc1)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)C2C1

Standard InChI:  InChI=1S/C26H25FN4O2/c27-22-13-11-19(12-14-22)17-29-24(28)30-15-16-31-23(18-30)26(33-25(31)32,20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,23H,15-18H2,(H2,28,29)

Standard InChI Key:  GSIVAGLKFFNJAG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5091859

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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

Calculated Properties

Molecular Weight: 444.51

Molecular Weight (Monoisotopic): 444.1962

AlogP: 3.93

#Rotatable Bonds: 4

Polar Surface Area: 68.66

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 11.81

CX LogP: 4.32

CX LogD: 1.91

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.47

Np Likeness Score: -0.51

References

1. Albanese V, Ruzza C, Marzola E, Bernardi T, Fabbri M, Fantinati A, Trapella C, Reinscheid RK, Ferrari F, Sturaro C, Calò G, Amendola G, Cosconati S, Pacifico S, Guerrini R, Preti D..  (2021)  Structure-Activity Relationship Studies on Oxazolo[3,4-a]pyrazine Derivatives Leading to the Discovery of a Novel Neuropeptide S Receptor Antagonist with Potent In Vivo Activity.,  64  (7.0): [PMID:33733768] [10.1021/acs.jmedchem.0c02223]

Source

Source(1):

• Scientific Literature