1-(4-(6-(Trifluoromethyl)-3,4-dihydroquinolin-1(2H)-ylsulfonyl)phenyl)pyrrolidin-2-one

ID: ALA4240977

Chembl Id: CHEMBL4240977

PubChem CID: 89699467

Max Phase: Preclinical

Molecular Formula: C23H28N2O3S

Molecular Weight: 412.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(N2CCCC2=O)cc1

Standard InChI:  InChI=1S/C23H28N2O3S/c1-23(2,3)18-8-13-21-17(16-18)6-4-15-25(21)29(27,28)20-11-9-19(10-12-20)24-14-5-7-22(24)26/h8-13,16H,4-7,14-15H2,1-3H3

Standard InChI Key:  OHVBJWIXOWVXMT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4240977

   1-[4-[(6-tert-butyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]pyrrolidin-2-one

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: 412.56

Molecular Weight (Monoisotopic): 412.1821

AlogP: 4.25

#Rotatable Bonds: 3

Polar Surface Area: 57.69

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.04

CX LogD: 4.04

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.76

Np Likeness Score: -1.71

References

1. Okolotowicz KJ, Dwyer M, Ryan D, Cheng J, Cashman EA, Moore S, Mercola M, Cashman JR..  (2018)  Novel tertiary sulfonamides as potent anti-cancer agents.,  26  (15): [PMID:30075999] [10.1016/j.bmc.2018.07.042]

Source

Source(1):

• Scientific Literature