(Z)-Ethyl 5-(4-chlorophenyl)-7-methyl-3-oxo-2-(3,4,5-trihydroxybenzylidene)-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidine-6-carboxylate

ID: ALA3331446

Chembl Id: CHEMBL3331446

PubChem CID: 118713735

Max Phase: Preclinical

Molecular Formula: C23H19ClN2O6S

Molecular Weight: 486.93

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(O)c(O)c(O)c3)c(=O)n2C1c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C23H19ClN2O6S/c1-3-32-22(31)18-11(2)25-23-26(19(18)13-4-6-14(24)7-5-13)21(30)17(33-23)10-12-8-15(27)20(29)16(28)9-12/h4-10,19,27-29H,3H2,1-2H3/b17-10-

Standard InChI Key:  DHSUIEUPKVGDIZ-YVLHZVERSA-N

Alternative Forms

1. Parent:

   

   ALA3331446

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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: 486.93

Molecular Weight (Monoisotopic): 486.0652

AlogP: 2.57

#Rotatable Bonds: 4

Polar Surface Area: 121.35

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.76

CX Basic pKa: 2.27

CX LogP: 4.43

CX LogD: 4.41

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.38

Np Likeness Score: -1.06

References

1. Jin CH, Jun KY, Lee E, Kim S, Kwon Y, Kim K, Na Y..  (2014)  Ethyl 2-(benzylidene)-7-methyl-3-oxo-2,3-dihydro-5H-thiazolo[3,2-a]pyrimidine-6-carboxylate analogues as a new scaffold for protein kinase casein kinase 2 inhibitor.,  22  (17): [PMID:25131958] [10.1016/j.bmc.2014.07.037]

Source

Source(1):

• Scientific Literature