3-hydroxy-6-methylthieno[2,3-b]pyridine-2-carboxylic acid

ID: ALA2057744

Chembl Id: CHEMBL2057744

Cas Number: 1393803-56-9

PubChem CID: 62706328

Max Phase: Preclinical

Molecular Formula: C9H7NO3S

Molecular Weight: 209.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc2c(O)c(C(=O)O)sc2n1

Standard InChI:  InChI=1S/C9H7NO3S/c1-4-2-3-5-6(11)7(9(12)13)14-8(5)10-4/h2-3,11H,1H3,(H,12,13)

Standard InChI Key:  NCQAVDMHYAKHRC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2057744

   3-Hydroxy-6-methylthieno[2,3-b]pyridine-2-carboxylic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 209.23

Molecular Weight (Monoisotopic): 209.0147

AlogP: 2.01

#Rotatable Bonds: 1

Polar Surface Area: 70.42

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.09

CX Basic pKa: 1.62

CX LogP: 2.08

CX LogD: -1.15

Aromatic Rings: 2

Heavy Atoms: 14

QED Weighted: 0.75

Np Likeness Score: -1.16

References

1. Hansen FK, Khankischpur M, Tolaymat I, Mesaros R, Dannhardt G, Geffken D..  (2012)  Efficient synthesis and 5-LOX/COX-inhibitory activity of some 3-hydroxybenzo[b]thiophene-2-carboxylic acid derivatives.,  22  (15): [PMID:22749420] [10.1016/j.bmcl.2012.06.012]

Source

Source(1):

• Scientific Literature