2-hydroxy-4-[N-(2-methylpropyl)-4-(4-chloro-3,5-dimethylphenoxy)benzenesulfonamido]benzoic acid

ID: ALA5266814

Chembl Id: CHEMBL5266814

Max Phase: Preclinical

Molecular Formula: C25H26ClNO6S

Molecular Weight: 504.00

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H26ClNO6S/c1-15(2)14-27(18-5-10-22(25(29)30)23(28)13-18)34(31,32)21-8-6-19(7-9-21)33-20-11-16(3)24(26)17(4)12-20/h5-13,15,28H,14H2,1-4H3,(H,29,30)

Standard InChI Key:  BQOXGDSIGCZKCK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5266814

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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: 504.00

Molecular Weight (Monoisotopic): 503.1169

AlogP: 6.00

#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: 3.20

CX Basic pKa: ┄

CX LogP: 7.06

CX LogD: 3.62

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.39

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