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

ID: ALA4248974

Chembl Id: CHEMBL4248974

Cas Number: 1448427-02-8

PubChem CID: 89699521

Max Phase: Preclinical

Molecular Formula: C19H21N3O3S

Molecular Weight: 371.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)c2ccccc21

Standard InChI:  InChI=1S/C19H21N3O3S/c1-20-13-14-22(18-6-3-2-5-17(18)20)26(24,25)16-10-8-15(9-11-16)21-12-4-7-19(21)23/h2-3,5-6,8-11H,4,7,12-14H2,1H3

Standard InChI Key:  HKMFKYDGIJGBER-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4248974

   1-[4-[(4-Methyl-2,3-dihydroquinoxalin-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: 371.46

Molecular Weight (Monoisotopic): 371.1304

AlogP: 2.46

#Rotatable Bonds: 3

Polar Surface Area: 60.93

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.21

CX LogP: 1.95

CX LogD: 1.95

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.83

Np Likeness Score: -1.48

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]

2. Phull MS, Jadav SS, Gundla R, Mainkar PS..  (2021)  A perspective on medicinal chemistry approaches towards adenomatous polyposis coli and Wnt signal based colorectal cancer inhibitors.,  212  [PMID:33445154] [10.1016/j.ejmech.2020.113149]

Source

Source(1):

• Scientific Literature