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

ID: ALA4757444

PubChem CID: 162656346

Max Phase: Preclinical

Molecular Formula: C23H22N2O2S

Molecular Weight: 390.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=C/C2=CC(c3ccc(OC)cc3)N3C=C(C)SC3=N2)cc1

Standard InChI:  InChI=1S/C23H22N2O2S/c1-16-15-25-22(18-7-12-21(27-3)13-8-18)14-19(24-23(25)28-16)9-4-17-5-10-20(26-2)11-6-17/h4-15,22H,1-3H3/b9-4+

Standard InChI Key:  TYKJZNPCWWCYQU-RUDMXATFSA-N

Molfile:  

 
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   26.0588   -5.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0560   -4.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.2966   -4.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2952   -5.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.5866   -2.9660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.1939   -2.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8642   -1.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0531   -1.7594    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   32.4190   -5.4149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9331   -5.4291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   32.4201   -6.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2746   -0.9695    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:

   

   ALA4757444

   ---

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: 390.51

Molecular Weight (Monoisotopic): 390.1402

AlogP: 5.62

#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: 5.16

CX LogP: 4.49

CX LogD: 4.49

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.66

Np Likeness Score: -0.14

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