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

ID: ALA2324266

Chembl Id: CHEMBL2324266

PubChem CID: 71716255

Max Phase: Preclinical

Molecular Formula: C22H15F3N4O2S3

Molecular Weight: 520.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)Nc1nc2ccc(C(F)(F)F)cc2s1

Standard InChI:  InChI=1S/C22H15F3N4O2S3/c23-22(24,25)12-6-7-14-16(10-12)34-20(26-14)28-17(30)11-33-21-27-15-8-9-32-18(15)19(31)29(21)13-4-2-1-3-5-13/h1-7,10H,8-9,11H2,(H,26,28,30)

Standard InChI Key:  KSTGTGUMVOFPSQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2324266

   2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetamide

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: 520.58

Molecular Weight (Monoisotopic): 520.0309

AlogP: 5.24

#Rotatable Bonds: 5

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: 5.33

CX LogD: 5.20

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.29

Np Likeness Score: -2.65

References

1. Wang X, Moon J, Dodge ME, Pan X, Zhang L, Hanson JM, Tuladhar R, Ma Z, Shi H, Williams NS, Amatruda JF, Carroll TJ, Lum L, Chen C..  (2013)  The development of highly potent inhibitors for porcupine.,  56  (6): [PMID:23477365] [10.1021/jm400159c]

2. 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