4-[N-cyclopentyl-4-(4-chloro-3,5-dimethylphenoxy)benzenesulfonamido]-2-hydroxybenzoic acid

ID: ALA5269202

Chembl Id: CHEMBL5269202

Max Phase: Preclinical

Molecular Formula: C26H26ClNO6S

Molecular Weight: 516.02

Names and Identifiers

Canonical SMILES:  Cc1cc(Oc2ccc(S(=O)(=O)N(c3ccc(C(=O)O)c(O)c3)C3CCCC3)cc2)cc(C)c1Cl

Standard InChI:  InChI=1S/C26H26ClNO6S/c1-16-13-21(14-17(2)25(16)27)34-20-8-10-22(11-9-20)35(32,33)28(18-5-3-4-6-18)19-7-12-23(26(30)31)24(29)15-19/h7-15,18,29H,3-6H2,1-2H3,(H,30,31)

Standard InChI Key:  CNSPAUQLEFAAPR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5269202

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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: 516.02

Molecular Weight (Monoisotopic): 515.1169

AlogP: 6.29

#Rotatable Bonds: 7

Polar Surface Area: 104.14

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.19

CX Basic pKa: ┄

CX LogP: 7.17

CX LogD: 3.73

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.38

Np Likeness Score: -0.70

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