N-(3-cyano-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)-3,4,5-trihydroxybenzamide

ID: ALA5220592

Chembl Id: CHEMBL5220592

PubChem CID: 139593829

Max Phase: Preclinical

Molecular Formula: C16H14N2O4S

Molecular Weight: 330.37

Names and Identifiers

Canonical SMILES:  N#Cc1c(NC(=O)c2cc(O)c(O)c(O)c2)sc2c1CCCC2

Standard InChI:  InChI=1S/C16H14N2O4S/c17-7-10-9-3-1-2-4-13(9)23-16(10)18-15(22)8-5-11(19)14(21)12(20)6-8/h5-6,19-21H,1-4H2,(H,18,22)

Standard InChI Key:  IXQTYDFDDVRBLG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5220592

   ---

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: 330.37

Molecular Weight (Monoisotopic): 330.0674

AlogP: 2.87

#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: 3.54

CX LogD: 3.34

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.63

Np Likeness Score: -1.47

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