N-(3-cyano-4,5-dimethylthiophen-2-yl)-3,4,5-trihydroxybenzamide

ID: ALA5220161

Chembl Id: CHEMBL5220161

PubChem CID: 139593783

Max Phase: Preclinical

Molecular Formula: C14H12N2O4S

Molecular Weight: 304.33

Names and Identifiers

Canonical SMILES:  Cc1sc(NC(=O)c2cc(O)c(O)c(O)c2)c(C#N)c1C

Standard InChI:  InChI=1S/C14H12N2O4S/c1-6-7(2)21-14(9(6)5-15)16-13(20)8-3-10(17)12(19)11(18)4-8/h3-4,17-19H,1-2H3,(H,16,20)

Standard InChI Key:  FJMLBPCNWATYTO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5220161

   ---

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: 304.33

Molecular Weight (Monoisotopic): 304.0518

AlogP: 2.61

#Rotatable Bonds: 2

Polar Surface Area: 113.58

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.62

CX Basic pKa: ┄

CX LogP: 3.12

CX LogD: 2.91

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.64

Np Likeness Score: -1.27

References

1. Duvauchelle V, Meffre P, Benfodda Z..  (2022)  Recent contribution of medicinally active 2-aminothiophenes: A privileged scaffold for drug discovery.,  238  [PMID:35696863] [10.1016/j.ejmech.2022.114502]

Source

Source(1):

• Scientific Literature