1-((4-chloro-3,5-dimethylphenyl)sulfonyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid

ID: ALA5273577

Chembl Id: CHEMBL5273577

Max Phase: Preclinical

Molecular Formula: C18H18ClNO4S

Molecular Weight: 379.87

Names and Identifiers

Canonical SMILES:  Cc1cc(S(=O)(=O)N2CC(C(=O)O)Cc3ccccc32)cc(C)c1Cl

Standard InChI:  InChI=1S/C18H18ClNO4S/c1-11-7-15(8-12(2)17(11)19)25(23,24)20-10-14(18(21)22)9-13-5-3-4-6-16(13)20/h3-8,14H,9-10H2,1-2H3,(H,21,22)

Standard InChI Key:  MUNUILOGTNVRGZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5273577

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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: 379.87

Molecular Weight (Monoisotopic): 379.0645

AlogP: 3.41

#Rotatable Bonds: 3

Polar Surface Area: 74.68

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.80

CX Basic pKa: ┄

CX LogP: 4.18

CX LogD: 0.92

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.89

Np Likeness Score: -1.21

References

1. Wan Y, Fang G, Chen H, Deng X, Tang Z..  (2021)  Sulfonamide derivatives as potential anti-cancer agents and their SARs elucidation.,  226  [PMID:34530384] [10.1016/j.ejmech.2021.113837]

Source

Source(1):

• Scientific Literature