(2-fluoro-5-hydroxyphenyl)(4-(3-(4-(trifluoromethyl)pyridin-2-yloxy)benzyl)piperidin-1-yl)methanone

ID: ALA5176915

Chembl Id: CHEMBL5176915

PubChem CID: 168271680

Max Phase: Preclinical

Molecular Formula: C25H22F4N2O3

Molecular Weight: 474.45

Names and Identifiers

Canonical SMILES:  O=C(c1cc(O)ccc1F)N1CCC(Cc2cccc(Oc3cc(C(F)(F)F)ccn3)c2)CC1

Standard InChI:  InChI=1S/C25H22F4N2O3/c26-22-5-4-19(32)15-21(22)24(33)31-10-7-16(8-11-31)12-17-2-1-3-20(13-17)34-23-14-18(6-9-30-23)25(27,28)29/h1-6,9,13-16,32H,7-8,10-12H2

Standard InChI Key:  UTKJTDGFBXHMDW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5176915

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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: 474.45

Molecular Weight (Monoisotopic): 474.1567

AlogP: 5.83

#Rotatable Bonds: 5

Polar Surface Area: 62.66

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.63

CX Basic pKa: 1.66

CX LogP: 5.58

CX LogD: 5.56

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.47

Np Likeness Score: -1.20

References

1. Bononi G, Di Stefano M, Poli G, Ortore G, Meier P, Masetto F, Caligiuri I, Rizzolio F, Macchia M, Chicca A, Avan A, Giovannetti E, Vagaggini C, Brai A, Dreassi E, Valoti M, Minutolo F, Granchi C, Gertsch J, Tuccinardi T..  (2022)  Reversible Monoacylglycerol Lipase Inhibitors: Discovery of a New Class of Benzylpiperidine Derivatives.,  65  (10.0): [PMID:35522977] [10.1021/acs.jmedchem.1c01806]

Source

Source(1):

• Scientific Literature