(S)-2-(6-hydroxybenzo[d]thiazol-2-yl)-5,5-dimethyl-4,5-dihydrothiazole-4-carboxylic acid

ID: ALA3427179

Chembl Id: CHEMBL3427179

PubChem CID: 136078450

Max Phase: Preclinical

Molecular Formula: C13H12N2O3S2

Molecular Weight: 308.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)SC(c2nc3ccc(O)cc3s2)=N[C@H]1C(=O)O

Standard InChI:  InChI=1S/C13H12N2O3S2/c1-13(2)9(12(17)18)15-11(20-13)10-14-7-4-3-6(16)5-8(7)19-10/h3-5,9,16H,1-2H3,(H,17,18)/t9-/m0/s1

Standard InChI Key:  XXZCJMWSTWCVLY-VIFPVBQESA-N

Alternative Forms

1. Parent:

   

   ALA3427179

   ---

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: 308.38

Molecular Weight (Monoisotopic): 308.0289

AlogP: 2.73

#Rotatable Bonds: 2

Polar Surface Area: 82.78

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.77

CX Basic pKa: 1.13

CX LogP: 2.89

CX LogD: -0.40

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.89

Np Likeness Score: -0.60

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