6-((R)-3-Hydroxypyrrolidin-1-yl)-3-((5-(trifluoromethyl)-[1,1'-biphenyl]-2-yl)methyl)isobenzofuran-1(3H)-one

ID: ALA5199047

PubChem CID: 168286871

Max Phase: Preclinical

Molecular Formula: C26H22F3NO3

Molecular Weight: 453.46

Names and Identifiers

Canonical SMILES:  O=C1OC(Cc2ccc(C(F)(F)F)cc2-c2ccccc2)c2ccc(N3CC[C@@H](O)C3)cc21

Standard InChI:  InChI=1S/C26H22F3NO3/c27-26(28,29)18-7-6-17(22(13-18)16-4-2-1-3-5-16)12-24-21-9-8-19(14-23(21)25(32)33-24)30-11-10-20(31)15-30/h1-9,13-14,20,24,31H,10-12,15H2/t20-,24?/m1/s1

Standard InChI Key:  LOCDQNSZRWNKPJ-CGHJUBPDSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5199047

   ---

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: 453.46

Molecular Weight (Monoisotopic): 453.1552

AlogP: 5.40

#Rotatable Bonds: 4

Polar Surface Area: 49.77

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.93

CX Basic pKa: 1.12

CX LogP: 5.49

CX LogD: 5.49

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.54

Np Likeness Score: -0.24

References

1. Liu K, Zhou S, Zhou J, Bo R, Wang X, Xu T, Yuan Y, Xu B..  (2022)  Discovery of 3, 6-disubstituted isobenzofuran-1(3H)-ones as novel inhibitors of monoamine oxidases.,  67  [PMID:35472505] [10.1016/j.bmcl.2022.128748]

Source

Source(1):

• Scientific Literature