Methyl (3S)-1-(1-(3,4-difluorobenzyl)-3-oxo-1,3-dihydroisobenzofuran-5-yl)pyrrolidine-3-carboxylate

ID: ALA5179955

PubChem CID: 168273312

Max Phase: Preclinical

Molecular Formula: C21H19F2NO4

Molecular Weight: 387.38

Names and Identifiers

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

Standard InChI:  InChI=1S/C21H19F2NO4/c1-27-20(25)13-6-7-24(11-13)14-3-4-15-16(10-14)21(26)28-19(15)9-12-2-5-17(22)18(23)8-12/h2-5,8,10,13,19H,6-7,9,11H2,1H3/t13-,19?/m0/s1

Standard InChI Key:  MBJNOZVIDSTPHW-YTJLLHSVSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5179955

   ---

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: 387.38

Molecular Weight (Monoisotopic): 387.1282

AlogP: 3.42

#Rotatable Bonds: 4

Polar Surface Area: 55.84

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.43

CX LogP: 3.92

CX LogD: 3.92

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.75

Np Likeness Score: -0.68

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