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

ID: ALA3427177

Chembl Id: CHEMBL3427177

PubChem CID: 118737656

Max Phase: Preclinical

Molecular Formula: C14H14N2O3S2

Molecular Weight: 322.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2nc(C3=N[C@@H](C(=O)O)C(C)(C)S3)sc2c1

Standard InChI:  InChI=1S/C14H14N2O3S2/c1-14(2)10(13(17)18)16-12(21-14)11-15-8-5-4-7(19-3)6-9(8)20-11/h4-6,10H,1-3H3,(H,17,18)/t10-/m0/s1

Standard InChI Key:  CJHATKORAPBBQD-JTQLQIEISA-N

Alternative Forms

1. Parent:

   

   ALA3427177

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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: 322.41

Molecular Weight (Monoisotopic): 322.0446

AlogP: 3.03

#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: 3.76

CX Basic pKa: 1.12

CX LogP: 3.03

CX LogD: -0.25

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.94

Np Likeness Score: -0.98

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