1-[4-(4-chloro-3,5-dimethylphenoxy)benzenesulfonyl]-1,2,3,4-tetrahydroquinoline-6-carboxylic acid

ID: ALA5288359

Chembl Id: CHEMBL5288359

Max Phase: Preclinical

Molecular Formula: C24H22ClNO5S

Molecular Weight: 471.96

Names and Identifiers

Canonical SMILES:  Cc1cc(Oc2ccc(S(=O)(=O)N3CCCc4cc(C(=O)O)ccc43)cc2)cc(C)c1Cl

Standard InChI:  InChI=1S/C24H22ClNO5S/c1-15-12-20(13-16(2)23(15)25)31-19-6-8-21(9-7-19)32(29,30)26-11-3-4-17-14-18(24(27)28)5-10-22(17)26/h5-10,12-14H,3-4,11H2,1-2H3,(H,27,28)

Standard InChI Key:  KQLSOYSLAVZLOS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5288359

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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: 471.96

Molecular Weight (Monoisotopic): 471.0907

AlogP: 5.59

#Rotatable Bonds: 5

Polar Surface Area: 83.91

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.44

CX Basic pKa: ┄

CX LogP: 5.96

CX LogD: 3.10

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.52

Np Likeness Score: -1.22

References

1. Chen L, Chauhan J, Yap JL, Goodis CC, Wilder PT, Fletcher S..  (2023)  Discovery of N-sulfonylated aminosalicylic acids as dual MCL-1/BCL-xL inhibitors.,  14  (1.0): [PMID:36760746] [10.1039/d2md00277a]

Source

Source(1):

• Scientific Literature