6,6-dimethyl-3-(phenylamino)-3-(trifluoromethyl)-6,7-dihydrobenzofuran-2,4(3H,5H)-dione

ID: ALA4227809

Chembl Id: CHEMBL4227809

PubChem CID: 2962116

Max Phase: Preclinical

Molecular Formula: C17H16F3NO3

Molecular Weight: 339.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)CC(=O)C2=C(C1)OC(=O)C2(Nc1ccccc1)C(F)(F)F

Standard InChI:  InChI=1S/C17H16F3NO3/c1-15(2)8-11(22)13-12(9-15)24-14(23)16(13,17(18,19)20)21-10-6-4-3-5-7-10/h3-7,21H,8-9H2,1-2H3

Standard InChI Key:  FPSAFZHKLNUNBF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4227809

   6,6-Dimethyl-3-(phenylamino)-3-(trifluoromethyl)-3,5,6,7-tetrahydro-1-benzofuran-2,4-dione

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 339.31

Molecular Weight (Monoisotopic): 339.1082

AlogP: 3.60

#Rotatable Bonds: 2

Polar Surface Area: 55.40

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.76

CX Basic pKa: ┄

CX LogP: 3.18

CX LogD: 3.18

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.84

Np Likeness Score: -0.25

References

1. Jung E, Lee JY, Kim HJ, Ryu CK, Lee KI, Kim M, Lee CK, Go YY..  (2018)  Identification of quinone analogues as potential inhibitors of picornavirus 3C protease in vitro.,  28  (14): [PMID:29866517] [10.1016/j.bmcl.2018.05.046]

Source

Source(1):

• Scientific Literature