3-methyl-5-(3,4,5-trimethoxyphenyl)-7-[2-(3,4,5-trimethoxyphenyl)vinyl]-5H-thiazolo[3,2-a]pyrimidine

ID: ALA4743527

PubChem CID: 162646852

Max Phase: Preclinical

Molecular Formula: C27H30N2O6S

Molecular Weight: 510.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(/C=C/C2=CC(c3cc(OC)c(OC)c(OC)c3)N3C(C)=CSC3=N2)cc(OC)c1OC

Standard InChI:  InChI=1S/C27H30N2O6S/c1-16-15-36-27-28-19(9-8-17-10-21(30-2)25(34-6)22(11-17)31-3)14-20(29(16)27)18-12-23(32-4)26(35-7)24(13-18)33-5/h8-15,20H,1-7H3/b9-8+

Standard InChI Key:  ADPBVEBXJQWEQE-CMDGGOBGSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4743527

   ---

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: 510.61

Molecular Weight (Monoisotopic): 510.1825

AlogP: 5.66

#Rotatable Bonds: 9

Polar Surface Area: 70.98

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 5.08

CX LogP: 3.78

CX LogD: 3.78

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.43

Np Likeness Score: -0.01

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