ID: ALA5087620

Max Phase: Preclinical

Molecular Formula: C29H30FN3O3

Molecular Weight: 487.58

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)[C@H]1CN(C(=O)NCc2ccc(F)cc2)C[C@H]2N1C(=O)OC2(c1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C29H30FN3O3/c1-20(2)25-18-32(27(34)31-17-21-13-15-24(30)16-14-21)19-26-29(36-28(35)33(25)26,22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-16,20,25-26H,17-19H2,1-2H3,(H,31,34)/t25-,26-/m1/s1

Standard InChI Key:  ROSHOAAPQBAALR-CLJLJLNGSA-N

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

Properties

Molecular Weight: 487.58

Molecular Weight (Monoisotopic): 487.2271

AlogP: 5.14

#Rotatable Bonds: 5

Polar Surface Area: 61.88

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.35

CX LogD: 5.35

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.54

Np Likeness Score: -0.59

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