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

ID: ALA5288183

Chembl Id: CHEMBL5288183

Max Phase: Preclinical

Molecular Formula: C17H19NO5S

Molecular Weight: 349.41

Names and Identifiers

Canonical SMILES:  CC(C)CN(c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1ccccc1

Standard InChI:  InChI=1S/C17H19NO5S/c1-12(2)11-18(24(22,23)14-6-4-3-5-7-14)13-8-9-15(17(20)21)16(19)10-13/h3-10,12,19H,11H2,1-2H3,(H,20,21)

Standard InChI Key:  RHLZHCSMFAJSQM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5288183

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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: 349.41

Molecular Weight (Monoisotopic): 349.0984

AlogP: 2.94

#Rotatable Bonds: 6

Polar Surface Area: 94.91

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.20

CX Basic pKa: ┄

CX LogP: 3.93

CX LogD: 0.49

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.84

Np Likeness Score: -1.12

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