(1-(2-fluoro-5-hydroxybenzoyl)piperidin-4-yl)(4-(3-(trifluoromethoxy)phenylthio)phenyl)methanone

ID: ALA4866490

Chembl Id: CHEMBL4866490

PubChem CID: 164620569

Max Phase: Preclinical

Molecular Formula: C26H21F4NO4S

Molecular Weight: 519.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(c1ccc(Sc2cccc(OC(F)(F)F)c2)cc1)C1CCN(C(=O)c2cc(O)ccc2F)CC1

Standard InChI:  InChI=1S/C26H21F4NO4S/c27-23-9-6-18(32)14-22(23)25(34)31-12-10-17(11-13-31)24(33)16-4-7-20(8-5-16)36-21-3-1-2-19(15-21)35-26(28,29)30/h1-9,14-15,17,32H,10-13H2

Standard InChI Key:  XUIUHJOWKQIHBN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4866490

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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: 519.52

Molecular Weight (Monoisotopic): 519.1127

AlogP: 6.32

#Rotatable Bonds: 6

Polar Surface Area: 66.84

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.63

CX Basic pKa: ┄

CX LogP: 6.56

CX LogD: 6.53

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.31

Np Likeness Score: -1.27

References

1. Bononi G, Tonarini G, Poli G, Barravecchia I, Caligiuri I, Macchia M, Rizzolio F, Demontis GC, Minutolo F, Granchi C, Tuccinardi T..  (2021)  Monoacylglycerol lipase (MAGL) inhibitors based on a diphenylsulfide-benzoylpiperidine scaffold.,  223  [PMID:34218085] [10.1016/j.ejmech.2021.113679]

Source

Source(1):

• Scientific Literature