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

ID: ALA3427175

Chembl Id: CHEMBL3427175

PubChem CID: 118737654

Max Phase: Preclinical

Molecular Formula: C13H12N2O3S2

Molecular Weight: 308.38

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C13H12N2O3S2/c1-17-7-3-4-8-10(5-7)20-12(14-8)11-15-9(6-19-11)13(16)18-2/h3-5,9H,6H2,1-2H3/t9-/m1/s1

Standard InChI Key:  LXXMNFLIPURDNB-SECBINFHSA-N

Alternative Forms

1. Parent:

   

   ALA3427175

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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: 308.38

Molecular Weight (Monoisotopic): 308.0289

AlogP: 2.34

#Rotatable Bonds: 3

Polar Surface Area: 60.78

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.14

CX LogP: 2.53

CX LogD: 2.53

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.81

Np Likeness Score: -0.92

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