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

ID: ALA4762454

PubChem CID: 162660010

Max Phase: Preclinical

Molecular Formula: C22H20N2O2S

Molecular Weight: 376.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=C/C2=CC(c3ccc(OC)cc3)N3C=CSC3=N2)cc1

Standard InChI:  InChI=1S/C22H20N2O2S/c1-25-19-9-4-16(5-10-19)3-8-18-15-21(24-13-14-27-22(24)23-18)17-6-11-20(26-2)12-7-17/h3-15,21H,1-2H3/b8-3+

Standard InChI Key:  HRCKOJIEKGYZMW-FPYGCLRLSA-N

Molfile:  

 
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   24.6104   -4.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3201   -3.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.4325   -1.8598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.5578   -3.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5564   -3.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.8478   -1.8599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.4552   -1.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1254   -0.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3144   -0.6533    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.1943   -4.3230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4916   -3.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6803   -4.3089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.6813   -5.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4762454

   ---

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: 376.48

Molecular Weight (Monoisotopic): 376.1245

AlogP: 5.23

#Rotatable Bonds: 5

Polar Surface Area: 34.06

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 5.34

CX LogP: 4.34

CX LogD: 4.34

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.72

Np Likeness Score: -0.10

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