(S)-methyl 2-(6-hydroxybenzo[d]thiazol-2-yl)-4,5-dihydrothiazole-4-carboxylate

ID: ALA3427171

Chembl Id: CHEMBL3427171

PubChem CID: 135424806

Max Phase: Preclinical

Molecular Formula: C12H10N2O3S2

Molecular Weight: 294.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)[C@H]1CSC(c2nc3ccc(O)cc3s2)=N1

Standard InChI:  InChI=1S/C12H10N2O3S2/c1-17-12(16)8-5-18-10(14-8)11-13-7-3-2-6(15)4-9(7)19-11/h2-4,8,15H,5H2,1H3/t8-/m1/s1

Standard InChI Key:  PULFPBAWBRMDDC-MRVPVSSYSA-N

Alternative Forms

1. Parent:

   

   ALA3427171

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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: 294.36

Molecular Weight (Monoisotopic): 294.0133

AlogP: 2.04

#Rotatable Bonds: 2

Polar Surface Area: 71.78

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.22

CX Basic pKa: 1.15

CX LogP: 2.39

CX LogD: 2.38

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.86

Np Likeness Score: -0.45

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