(S)-2-(6-hydroxyquinolin-2-yl)-4,5-dihydrothiazole-4-carboxylic acid

ID: ALA3427181

Chembl Id: CHEMBL3427181

Cas Number: 122364-83-4

PubChem CID: 129704

Max Phase: Preclinical

Molecular Formula: C13H10N2O3S

Molecular Weight: 274.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)[C@H]1CSC(c2ccc3cc(O)ccc3n2)=N1

Standard InChI:  InChI=1S/C13H10N2O3S/c16-8-2-4-9-7(5-8)1-3-10(14-9)12-15-11(6-19-12)13(17)18/h1-5,11,16H,6H2,(H,17,18)/t11-/m1/s1

Standard InChI Key:  YLOLPLXXFZFHFD-LLVKDONJSA-N

Alternative Forms

1. Parent:

   

   ALA3427181

   2-(6-Hydroxyquinolyl)-2-thiazole-4-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: 274.30

Molecular Weight (Monoisotopic): 274.0412

AlogP: 1.89

#Rotatable Bonds: 2

Polar Surface Area: 82.78

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.00

CX Basic pKa: 4.89

CX LogP: 0.83

CX LogD: -1.10

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.87

Np Likeness Score: 0.40

References

1. Rothweiler U, Eriksson J, Stensen W, Leeson F, Engh RA, Svendsen JS..  (2015)  Luciferin and derivatives as a DYRK selective scaffold for the design of protein kinase inhibitors.,  94  [PMID:25768698] [10.1016/j.ejmech.2015.02.035]

Source

Source(1):

• Scientific Literature