2-hydroxy-4-[N-(2-methylpropyl)-4-phenoxybenzenesulfonamido]benzoic acid

ID: ALA5272657

Chembl Id: CHEMBL5272657

Max Phase: Preclinical

Molecular Formula: C23H23NO6S

Molecular Weight: 441.51

Names and Identifiers

Canonical SMILES:  CC(C)CN(c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1ccc(Oc2ccccc2)cc1

Standard InChI:  InChI=1S/C23H23NO6S/c1-16(2)15-24(17-8-13-21(23(26)27)22(25)14-17)31(28,29)20-11-9-19(10-12-20)30-18-6-4-3-5-7-18/h3-14,16,25H,15H2,1-2H3,(H,26,27)

Standard InChI Key:  JHTQTAIFWLPTNR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5272657

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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: 441.51

Molecular Weight (Monoisotopic): 441.1246

AlogP: 4.73

#Rotatable Bonds: 8

Polar Surface Area: 104.14

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.20

CX Basic pKa: ┄

CX LogP: 5.43

CX LogD: 1.99

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.52

Np Likeness Score: -0.98

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