2-(((4-(trifluoromethyl)phenyl)sulfonyl)carbamoyl)isonicotinic acid

ID: ALA5288180

Chembl Id: CHEMBL5288180

Max Phase: Preclinical

Molecular Formula: C14H9F3N2O5S

Molecular Weight: 374.30

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccnc(C(=O)NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1

Standard InChI:  InChI=1S/C14H9F3N2O5S/c15-14(16,17)9-1-3-10(4-2-9)25(23,24)19-12(20)11-7-8(13(21)22)5-6-18-11/h1-7H,(H,19,20)(H,21,22)

Standard InChI Key:  SMDDFDIPQUPVHJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5288180

   ---

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: 374.30

Molecular Weight (Monoisotopic): 374.0184

AlogP: 1.92

#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: 2.13

CX LogD: -2.17

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.85

Np Likeness Score: -1.21

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]

2. Gu J, Xu J, You Q, Guo X..  (2020)  Recent developments of small molecules targeting RNA m⁶A modulators.,  196  [PMID:32330741] [10.1016/j.ejmech.2020.112325]

Source

Source(1):

• Scientific Literature