2-((4-Oxo-3-(4-(trifluoromethoxy)benzyl)-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)-N-(6-(trifluoromethyl)-benzo[d]thiazol-2-yl)acetamide

ID: ALA4209726

Chembl Id: CHEMBL4209726

PubChem CID: 145966352

Max Phase: Preclinical

Molecular Formula: C24H16F6N4O3S3

Molecular Weight: 618.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CSc1nc2c(c(=O)n1Cc1ccc(OC(F)(F)F)cc1)SCC2)Nc1nc2ccc(C(F)(F)F)cc2s1

Standard InChI:  InChI=1S/C24H16F6N4O3S3/c25-23(26,27)13-3-6-15-17(9-13)40-21(31-15)33-18(35)11-39-22-32-16-7-8-38-19(16)20(36)34(22)10-12-1-4-14(5-2-12)37-24(28,29)30/h1-6,9H,7-8,10-11H2,(H,31,33,35)

Standard InChI Key:  BFVKVCJZYHUZBD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4209726

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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: 618.61

Molecular Weight (Monoisotopic): 618.0289

AlogP: 6.20

#Rotatable Bonds: 7

Polar Surface Area: 86.11

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.81

CX Basic pKa:

CX LogP: 6.83

CX LogD: 6.70

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.15

Np Likeness Score: -2.36

References

1. García-Reyes B, Witt L, Jansen B, Karasu E, Gehring T, Leban J, Henne-Bruns D, Pichlo C, Brunstein E, Baumann U, Wesseler F, Rathmer B, Schade D, Peifer C, Knippschild U..  (2018)  Discovery of Inhibitor of Wnt Production 2 (IWP-2) and Related Compounds As Selective ATP-Competitive Inhibitors of Casein Kinase 1 (CK1) δ/ε.,  61  (9): [PMID:29630366] [10.1021/acs.jmedchem.8b00095]

Source

Source(1):

• Scientific Literature