1-(4-(3,4-Dihydroquinolin-1(2H)-ylsulfonyl)phenyl)pyrrolidin-2-one

ID: ALA4240212

Chembl Id: CHEMBL4240212

PubChem CID: 8822251

Max Phase: Preclinical

Molecular Formula: C19H20N2O3S

Molecular Weight: 356.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1CCCN1c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1

Standard InChI:  InChI=1S/C19H20N2O3S/c22-19-8-4-13-20(19)16-9-11-17(12-10-16)25(23,24)21-14-3-6-15-5-1-2-7-18(15)21/h1-2,5,7,9-12H,3-4,6,8,13-14H2

Standard InChI Key:  MACMFWNWIXCSLN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4240212

   1-{4-[3,4-Dihydro-1(2H)-quinolinylsulfonyl]phenyl}-2-pyrrolidinone

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: 356.45

Molecular Weight (Monoisotopic): 356.1195

AlogP: 2.95

#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: 2.50

CX LogD: 2.50

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.85

Np Likeness Score: -1.75

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