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

ID: ALA4208290

Chembl Id: CHEMBL4208290

PubChem CID: 145977731

Max Phase: Preclinical

Molecular Formula: C24H16F6N4O2S3

Molecular Weight: 602.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CSc1nc2c(c(=O)n1Cc1cccc(C(F)(F)F)c1)SCC2)Nc1nc2ccc(C(F)(F)F)cc2s1

Standard InChI:  InChI=1S/C24H16F6N4O2S3/c25-23(26,27)13-3-1-2-12(8-13)10-34-20(36)19-16(6-7-37-19)32-22(34)38-11-18(35)33-21-31-15-5-4-14(24(28,29)30)9-17(15)39-21/h1-5,8-9H,6-7,10-11H2,(H,31,33,35)

Standard InChI Key:  FTERNXYBSXTNET-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4208290

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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: 602.61

Molecular Weight (Monoisotopic): 602.0340

AlogP: 6.32

#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: 6.28

CX LogD: 6.14

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.16

Np Likeness Score: -2.42

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