2-[(2,4,6-trimethylphenyl)sulfonylcarbamoyl]pyridine-4-carboxylic acid

ID: ALA5283651

Chembl Id: CHEMBL5283651

Max Phase: Preclinical

Molecular Formula: C16H16N2O5S

Molecular Weight: 348.38

Names and Identifiers

Canonical SMILES:  Cc1cc(C)c(S(=O)(=O)NC(=O)c2cc(C(=O)O)ccn2)c(C)c1

Standard InChI:  InChI=1S/C16H16N2O5S/c1-9-6-10(2)14(11(3)7-9)24(22,23)18-15(19)13-8-12(16(20)21)4-5-17-13/h4-8H,1-3H3,(H,18,19)(H,20,21)

Standard InChI Key:  UMGBBKHUGWPTDA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5283651

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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: 348.38

Molecular Weight (Monoisotopic): 348.0780

AlogP: 1.82

#Rotatable Bonds: 4

Polar Surface Area: 113.43

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.41

CX Basic pKa: 0.16

CX LogP: 2.79

CX LogD: -1.50

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.87

Np Likeness Score: -0.94

References

1. Perry GS, Das M, Woon ECY..  (2021)  Inhibition of AlkB Nucleic Acid Demethylases: Promising New Epigenetic Targets.,  64  (23.0): [PMID:34792334] [10.1021/acs.jmedchem.1c01694]

Source

Source(1):

• Scientific Literature