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

ID: ALA4212803

Chembl Id: CHEMBL4212803

PubChem CID: 145964627

Max Phase: Preclinical

Molecular Formula: C23H17F3N4O2S3

Molecular Weight: 534.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CSc1nc2c(c(=O)n1Cc1ccccc1)SCC2)Nc1nc2ccc(C(F)(F)F)cc2s1

Standard InChI:  InChI=1S/C23H17F3N4O2S3/c24-23(25,26)14-6-7-15-17(10-14)35-21(27-15)29-18(31)12-34-22-28-16-8-9-33-19(16)20(32)30(22)11-13-4-2-1-3-5-13/h1-7,10H,8-9,11-12H2,(H,27,29,31)

Standard InChI Key:  AKDORUDVYNLYEP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4212803

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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: 534.61

Molecular Weight (Monoisotopic): 534.0466

AlogP: 5.30

#Rotatable Bonds: 6

Polar Surface Area: 76.88

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.81

CX Basic pKa:

CX LogP: 5.40

CX LogD: 5.27

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.27

Np Likeness Score: -2.56

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