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

ID: ALA5283389

Chembl Id: CHEMBL5283389

Max Phase: Preclinical

Molecular Formula: C28H24ClNO6S

Molecular Weight: 538.02

Names and Identifiers

Canonical SMILES:  Cc1cc(Oc2ccc(S(=O)(=O)N(Cc3ccccc3)c3ccc(C(=O)O)c(O)c3)cc2)cc(C)c1Cl

Standard InChI:  InChI=1S/C28H24ClNO6S/c1-18-14-23(15-19(2)27(18)29)36-22-9-11-24(12-10-22)37(34,35)30(17-20-6-4-3-5-7-20)21-8-13-25(28(32)33)26(31)16-21/h3-16,31H,17H2,1-2H3,(H,32,33)

Standard InChI Key:  MHWCKPSUVMUWFL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5283389

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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: 538.02

Molecular Weight (Monoisotopic): 537.1013

AlogP: 6.55

#Rotatable Bonds: 8

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: 7.54

CX LogD: 4.10

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.26

Np Likeness Score: -1.03

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