1,1-bis(4-(dimethylamino)phenyl)-N-(4-fluorobenzyl)-3-oxotetrahydro-1H-oxazolo[3,4-a]pyrazine-7(3H)-carboxamide

ID: ALA5084360

Chembl Id: CHEMBL5084360

PubChem CID: 166632204

Max Phase: Preclinical

Molecular Formula: C30H34FN5O3

Molecular Weight: 531.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc(C2(c3ccc(N(C)C)cc3)OC(=O)N3CCN(C(=O)NCc4ccc(F)cc4)CC32)cc1

Standard InChI:  InChI=1S/C30H34FN5O3/c1-33(2)25-13-7-22(8-14-25)30(23-9-15-26(16-10-23)34(3)4)27-20-35(17-18-36(27)29(38)39-30)28(37)32-19-21-5-11-24(31)12-6-21/h5-16,27H,17-20H2,1-4H3,(H,32,37)

Standard InChI Key:  QBOSGIGPEPWCMO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5084360

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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: 531.63

Molecular Weight (Monoisotopic): 531.2646

AlogP: 4.25

#Rotatable Bonds: 6

Polar Surface Area: 68.36

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 5.04

CX LogP: 4.27

CX LogD: 4.26

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.52

Np Likeness Score: -0.95

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