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

ID: ALA4246320

Chembl Id: CHEMBL4246320

PubChem CID: 35972429

Max Phase: Preclinical

Molecular Formula: C20H22N2O3S

Molecular Weight: 370.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(N2CCCC2=O)cc1

Standard InChI:  InChI=1S/C20H22N2O3S/c1-15-6-11-19-16(14-15)4-2-13-22(19)26(24,25)18-9-7-17(8-10-18)21-12-3-5-20(21)23/h6-11,14H,2-5,12-13H2,1H3

Standard InChI Key:  DKEZGAARLIUVKG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4246320

   1-[4-[(6-methyl-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: 370.47

Molecular Weight (Monoisotopic): 370.1351

AlogP: 3.26

#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: 3.01

CX LogD: 3.01

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.83

Np Likeness Score: -1.82

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