ethyl 5-(3,4-dimethoxyphenyl)-7-[2-(3,4-dimethoxyphenyl)vinyl]-5H-thiazolo[3,2-a]pyrimidine-3-carboxylate

ID: ALA4762476

PubChem CID: 162660344

Max Phase: Preclinical

Molecular Formula: C27H28N2O6S

Molecular Weight: 508.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1=CSC2=NC(/C=C/c3ccc(OC)c(OC)c3)=CC(c3ccc(OC)c(OC)c3)N12

Standard InChI:  InChI=1S/C27H28N2O6S/c1-6-35-26(30)21-16-36-27-28-19(10-7-17-8-11-22(31-2)24(13-17)33-4)15-20(29(21)27)18-9-12-23(32-3)25(14-18)34-5/h7-16,20H,6H2,1-5H3/b10-7+

Standard InChI Key:  KZCOOMSKUOWDDI-JXMROGBWSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4762476

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 508.60

Molecular Weight (Monoisotopic): 508.1668

AlogP: 5.18

#Rotatable Bonds: 9

Polar Surface Area: 78.82

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 1.79

CX LogP: 4.26

CX LogD: 4.26

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.43

Np Likeness Score: -0.20

References

1. Al-Rashood ST,Elshahawy SS,El-Qaias AM,El-Behedy DS,Hassanin AA,El-Sayed SM,El-Messery SM,Shaldam MA,Hassan GS.  (2020)  New thiazolopyrimidine as anticancer agents: Synthesis, biological evaluation, DNA binding, molecular modeling and ADMET study.,  30  (23.0): [PMID:33068712] [10.1016/j.bmcl.2020.127611]

Source

Source(1):

• Scientific Literature