1-methyl-4-(4-(pyrrolidin-1-yl)phenylsulfonyl)-1,2,3,4-tetrahydroquinoxaline

ID: ALA4244338

Chembl Id: CHEMBL4244338

PubChem CID: 89699436

Max Phase: Preclinical

Molecular Formula: C19H23N3O2S

Molecular Weight: 357.48

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C19H23N3O2S/c1-20-14-15-22(19-7-3-2-6-18(19)20)25(23,24)17-10-8-16(9-11-17)21-12-4-5-13-21/h2-3,6-11H,4-5,12-15H2,1H3

Standard InChI Key:  NVUUIVKNLFQFMY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4244338

   1-Methyl-4-(4-pyrrolidin-1-ylphenyl)sulfonyl-2,3-dihydroquinoxaline

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: 357.48

Molecular Weight (Monoisotopic): 357.1511

AlogP: 2.93

#Rotatable Bonds: 3

Polar Surface Area: 43.86

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.69

CX LogP: 3.13

CX LogD: 3.13

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.85

Np Likeness Score: -1.47

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