1-[4-(4-Chloro-3,5-dimethyl-phenoxy)-benzenesulfonyl]-1,2,3,4-tetrahydro-quinoline-3-carboxylic acid

ID: ALA4160782

Chembl Id: CHEMBL4160782

PubChem CID: 126480733

Max Phase: Preclinical

Molecular Formula: C24H22ClNO5S

Molecular Weight: 471.96

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(Oc2ccc(S(=O)(=O)N3CC(C(=O)O)Cc4ccccc43)cc2)cc(C)c1Cl

Standard InChI:  InChI=1S/C24H22ClNO5S/c1-15-11-20(12-16(2)23(15)25)31-19-7-9-21(10-8-19)32(29,30)26-14-18(24(27)28)13-17-5-3-4-6-22(17)26/h3-12,18H,13-14H2,1-2H3,(H,27,28)

Standard InChI Key:  RGQCMYHCMAKVGY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4160782

   ---

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: 471.96

Molecular Weight (Monoisotopic): 471.0907

AlogP: 5.20

#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: 3.36

CX Basic pKa: ┄

CX LogP: 5.68

CX LogD: 2.27

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.55

Np Likeness Score: -1.07

References

1. Wan Y, Dai N, Tang Z, Fang H..  (2018)  Small-molecule Mcl-1 inhibitors: Emerging anti-tumor agents.,  146  [PMID:29407973] [10.1016/j.ejmech.2018.01.076]

2. Negi A, Murphy PV..  (2021)  Development of Mcl-1 inhibitors for cancer therapy.,  210  [PMID:33333396] [10.1016/j.ejmech.2020.113038]

3. 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