2-(((2-nitrophenyl)sulfonyl)carbamoyl)isonicotinic acid

ID: ALA5169684

Chembl Id: CHEMBL5169684

PubChem CID: 168269367

Max Phase: Preclinical

Molecular Formula: C13H9N3O7S

Molecular Weight: 351.30

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccnc(C(=O)NS(=O)(=O)c2ccccc2[N+](=O)[O-])c1

Standard InChI:  InChI=1S/C13H9N3O7S/c17-12(9-7-8(13(18)19)5-6-14-9)15-24(22,23)11-4-2-1-3-10(11)16(20)21/h1-7H,(H,15,17)(H,18,19)

Standard InChI Key:  OCYAGXIPGJZUJN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5169684

   ---

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: 351.30

Molecular Weight (Monoisotopic): 351.0161

AlogP: 0.81

#Rotatable Bonds: 5

Polar Surface Area: 156.57

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.36

CX Basic pKa: 0.16

CX LogP: 1.19

CX LogD: -3.10

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.59

Np Likeness Score: -1.37

References

1. Fang Z, Mu B, Liu Y, Guo N, Xiong L, Guo Y, Xia A, Zhang R, Zhang H, Yao R, Fan Y, Li L, Yang S, Xiang R..  (2022)  Discovery of a potent, selective and cell active inhibitor of m⁶A demethylase ALKBH5.,  238  [PMID:35597008] [10.1016/j.ejmech.2022.114446]

2. 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