N-[1-benzyl-2-[4-(4-bromophenyl)-4-hydroxy-1-piperidyl]-2-oxo-ethyl]benzamide

ID: ALA5270175

Chembl Id: CHEMBL5270175

Max Phase: Preclinical

Molecular Formula: C27H27BrN2O3

Molecular Weight: 507.43

Names and Identifiers

Canonical SMILES:  O=C(NC(Cc1ccccc1)C(=O)N1CCC(O)(c2ccc(Br)cc2)CC1)c1ccccc1

Standard InChI:  InChI=1S/C27H27BrN2O3/c28-23-13-11-22(12-14-23)27(33)15-17-30(18-16-27)26(32)24(19-20-7-3-1-4-8-20)29-25(31)21-9-5-2-6-10-21/h1-14,24,33H,15-19H2,(H,29,31)

Standard InChI Key:  HETBRWGTYNKOIJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5270175

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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: 507.43

Molecular Weight (Monoisotopic): 506.1205

AlogP: 4.30

#Rotatable Bonds: 6

Polar Surface Area: 69.64

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.94

CX Basic pKa:

CX LogP: 4.13

CX LogD: 4.13

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.52

Np Likeness Score: -0.59

References

1. Shagufta, Ahmad I..  (2021)  The race to treat COVID-19: Potential therapeutic agents for the prevention and treatment of SARS-CoV-2.,  213  [PMID:33486200] [10.1016/j.ejmech.2021.113157]

2. Xiu S, Dick A, Ju H, Mirzaie S, Abdi F, Cocklin S, Zhan P, Liu X..  (2020)  Inhibitors of SARS-CoV-2 Entry: Current and Future Opportunities.,  63  (21.0): [PMID:32539378] [10.1021/acs.jmedchem.0c00502]

Source

Source(1):

• Scientific Literature