7-Benzyl-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-8,9-dihydro-7H-purine-6-carbonitrile

ID: ALA4475865

PubChem CID: 130299090

Max Phase: Preclinical

Molecular Formula: C28H23N5O3

Molecular Weight: 477.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOc1ccc(-c2nc(C#N)c3c(n2)n(-c2ccccc2OC)c(=O)n3Cc2ccccc2)cc1

Standard InChI:  InChI=1S/C28H23N5O3/c1-3-36-21-15-13-20(14-16-21)26-30-22(17-29)25-27(31-26)33(23-11-7-8-12-24(23)35-2)28(34)32(25)18-19-9-5-4-6-10-19/h4-16H,3,18H2,1-2H3

Standard InChI Key:  QBIASVLOQQAQAU-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4475865

   ---

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: 477.52

Molecular Weight (Monoisotopic): 477.1801

AlogP: 4.58

#Rotatable Bonds: 7

Polar Surface Area: 94.96

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.38

CX LogD: 6.38

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.34

Np Likeness Score: -1.38

References

1. Huang MR, Hsu YL, Lin TC, Cheng TJ, Li LW, Tseng YW, Chou YS, Liu JH, Pan SH, Fang JM, Wong CH..  (2019)  Structure-guided development of purine amide, hydroxamate, and amidoxime for the inhibition of non-small cell lung cancer.,  181  [PMID:31376567] [10.1016/j.ejmech.2019.07.054]

Source

Source(1):

• Scientific Literature