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

ID: ALA4213046

Chembl Id: CHEMBL4213046

PubChem CID: 145967475

Max Phase: Preclinical

Molecular Formula: C25H21F3N4O4S3

Molecular Weight: 594.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc(Cn2c(SCC(=O)Nc3nc4ccc(C(F)(F)F)cc4s3)nc3c(c2=O)SCC3)c1OC

Standard InChI:  InChI=1S/C25H21F3N4O4S3/c1-35-17-5-3-4-13(20(17)36-2)11-32-22(34)21-16(8-9-37-21)30-24(32)38-12-19(33)31-23-29-15-7-6-14(25(26,27)28)10-18(15)39-23/h3-7,10H,8-9,11-12H2,1-2H3,(H,29,31,33)

Standard InChI Key:  ASNBCMDJKIZLOU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4213046

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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: 594.66

Molecular Weight (Monoisotopic): 594.0677

AlogP: 5.32

#Rotatable Bonds: 8

Polar Surface Area: 95.34

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.81

CX Basic pKa:

CX LogP: 5.08

CX LogD: 4.95

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.22

Np Likeness Score: -2.30

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