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

ID: ALA5270912

Chembl Id: CHEMBL5270912

Max Phase: Preclinical

Molecular Formula: C21H21NO5S

Molecular Weight: 399.47

Names and Identifiers

Canonical SMILES:  CC(C)CN(c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1ccc2ccccc2c1

Standard InChI:  InChI=1S/C21H21NO5S/c1-14(2)13-22(17-8-10-19(21(24)25)20(23)12-17)28(26,27)18-9-7-15-5-3-4-6-16(15)11-18/h3-12,14,23H,13H2,1-2H3,(H,24,25)

Standard InChI Key:  WAKXUFGSJOPLIW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5270912

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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: 399.47

Molecular Weight (Monoisotopic): 399.1140

AlogP: 4.09

#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: 4.92

CX LogD: 1.48

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.65

Np Likeness Score: -1.06

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