9-Cyclohexyl-2-(4-ethoxyphenyl)-8-oxo-8,9-dihydro-7H-purine-6-carboxamide

ID: ALA4557779

PubChem CID: 16667916

Max Phase: Preclinical

Molecular Formula: C20H23N5O3

Molecular Weight: 381.44

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  CCOc1ccc(-c2nc(C(N)=O)c3[nH]c(=O)n(C4CCCCC4)c3n2)cc1

Standard InChI:  InChI=1S/C20H23N5O3/c1-2-28-14-10-8-12(9-11-14)18-22-15(17(21)26)16-19(24-18)25(20(27)23-16)13-6-4-3-5-7-13/h8-11,13H,2-7H2,1H3,(H2,21,26)(H,23,27)

Standard InChI Key:  CAFLSIKIBHRIQN-UHFFFAOYSA-N

Molfile:  

 
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   40.4711   -4.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4683   -3.6490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.7597   -3.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0534   -4.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0546   -3.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2741   -3.3961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.7904   -4.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2721   -4.7246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.7579   -2.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4647   -2.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.0493   -2.0195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.9733   -4.0585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.0215   -5.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1759   -4.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1759   -5.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8834   -6.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.5915   -5.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   41.8794   -4.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3003   -6.1008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.3027   -6.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.0116   -7.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2251   -5.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9737   -6.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5142   -7.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3095   -6.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5643   -6.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Associated Targets(Human)

NCI-H1975 (4994 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 381.44Molecular Weight (Monoisotopic): 381.1801AlogP: 2.79#Rotatable Bonds: 5
Polar Surface Area: 115.89Molecular Species: NEUTRALHBA: 6HBD: 2
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 12.26CX Basic pKa: CX LogP: 4.27CX LogD: 4.27
Aromatic Rings: 3Heavy Atoms: 28QED Weighted: 0.70Np Likeness Score: -1.34

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