(3S)-1-(3-oxo-1-(4-(trifluoromethyl)benzyl)-1,3-dihydroisobenzofuran-5-yl)pyrrolidine-3-carboxamide

ID: ALA5183935

PubChem CID: 168280569

Max Phase: Preclinical

Molecular Formula: C21H19F3N2O3

Molecular Weight: 404.39

Names and Identifiers

Canonical SMILES:  NC(=O)[C@H]1CCN(c2ccc3c(c2)C(=O)OC3Cc2ccc(C(F)(F)F)cc2)C1

Standard InChI:  InChI=1S/C21H19F3N2O3/c22-21(23,24)14-3-1-12(2-4-14)9-18-16-6-5-15(10-17(16)20(28)29-18)26-8-7-13(11-26)19(25)27/h1-6,10,13,18H,7-9,11H2,(H2,25,27)/t13-,18?/m0/s1

Standard InChI Key:  OFKVPHJCTQRMDU-FVRDMJKUSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5183935

   ---

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: 404.39

Molecular Weight (Monoisotopic): 404.1348

AlogP: 3.47

#Rotatable Bonds: 4

Polar Surface Area: 72.63

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.67

CX LogP: 3.56

CX LogD: 3.56

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.79

Np Likeness Score: -0.63

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