(S)-4-(4-methoxybenzoyl)-1-(4-(methylthio)benzyl)-6-phenethylpiperazin-2-one

ID: ALA4514498

PubChem CID: 122600701

Max Phase: Preclinical

Molecular Formula: C28H30N2O3S

Molecular Weight: 474.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)N2CC(=O)N(Cc3ccc(SC)cc3)[C@@H](CCc3ccccc3)C2)cc1

Standard InChI:  InChI=1S/C28H30N2O3S/c1-33-25-14-11-23(12-15-25)28(32)29-19-24(13-8-21-6-4-3-5-7-21)30(27(31)20-29)18-22-9-16-26(34-2)17-10-22/h3-7,9-12,14-17,24H,8,13,18-20H2,1-2H3/t24-/m0/s1

Standard InChI Key:  PPORCVZVLJRZAZ-DEOSSOPVSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4514498

   ---

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: 474.63

Molecular Weight (Monoisotopic): 474.1977

AlogP: 4.90

#Rotatable Bonds: 8

Polar Surface Area: 49.85

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.93

CX LogD: 4.93

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.44

Np Likeness Score: -0.95

References

1. Plewe MB, Whitby LR, Naik S, Brown ER, Sokolova NV, Gantla VR, York J, Nunberg JH, Zhang L, Kalveram B, Freiberg AN, Boger DL, Henkel G, McCormack K..  (2019)  SAR studies of 4-acyl-1,6-dialkylpiperazin-2-one arenavirus cell entry inhibitors.,  29  (22): [PMID:31537423] [10.1016/j.bmcl.2019.08.024]

Source

Source(1):

• Scientific Literature