N-[3-(1,3-benzothiazol-2-yl)-2-oxo-5,6,7,8-tetrahydroquinolin-1-yl]-4-methyl-benzenesulfonamide

ID: ALA5195402

Chembl Id: CHEMBL5195402

PubChem CID: 165413153

Max Phase: Preclinical

Molecular Formula: C23H21N3O3S2

Molecular Weight: 451.57

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)Nn2c3c(cc(-c4nc5ccccc5s4)c2=O)CCCC3)cc1

Standard InChI:  InChI=1S/C23H21N3O3S2/c1-15-10-12-17(13-11-15)31(28,29)25-26-20-8-4-2-6-16(20)14-18(23(26)27)22-24-19-7-3-5-9-21(19)30-22/h3,5,7,9-14,25H,2,4,6,8H2,1H3

Standard InChI Key:  XSMYMPUALUIQKR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5195402

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 451.57

Molecular Weight (Monoisotopic): 451.1024

AlogP: 4.24

#Rotatable Bonds: 4

Polar Surface Area: 81.06

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.49

CX Basic pKa:

CX LogP: 4.69

CX LogD: 4.47

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.50

Np Likeness Score: -1.47

References

1. Sangwan S, Yadav N, Kumar R, Chauhan S, Dhanda V, Walia P, Duhan A..  (2022)  A score years' update in the synthesis and biological evaluation of medicinally important 2-pyridones.,  232  [PMID:35219150] [10.1016/j.ejmech.2022.114199]

Source

Source(1):

• Scientific Literature