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

ID: ALA3427173

Chembl Id: CHEMBL3427173

Cas Number: 24404-90-8

PubChem CID: 688511

Max Phase: Preclinical

Molecular Formula: C12H10N2O3S2

Molecular Weight: 294.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2nc(C3=N[C@@H](C(=O)O)CS3)sc2c1

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

Standard InChI Key:  ZTQKCGHSTKIWFW-MRVPVSSYSA-N

Alternative Forms

1. Parent:

   

   ALA3427173

   D-Luciferin 6 inverted exclamation marka-methyl ether

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: 2.25

#Rotatable Bonds: 3

Polar Surface Area: 71.78

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.57

CX Basic pKa: 1.13

CX LogP: 2.39

CX LogD: -0.97

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.94

Np Likeness Score: -0.79

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