2-(4-Ethoxyphenyl)-9-(2-methoxyphenyl)-8-oxopurine-6-(N-hydroxy)carboxamide

ID: ALA4443725

Chembl Id: CHEMBL4443725

PubChem CID: 130299086

Max Phase: Preclinical

Molecular Formula: C21H19N5O5

Molecular Weight: 421.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOc1ccc(-c2nc(C(=O)NO)c3[nH]c(=O)n(-c4ccccc4OC)c3n2)cc1

Standard InChI:  InChI=1S/C21H19N5O5/c1-3-31-13-10-8-12(9-11-13)18-22-17(20(27)25-29)16-19(24-18)26(21(28)23-16)14-6-4-5-7-15(14)30-2/h4-11,29H,3H2,1-2H3,(H,23,28)(H,25,27)

Standard InChI Key:  GMFRXKZUYKLXDC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4443725

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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: 421.41

Molecular Weight (Monoisotopic): 421.1386

AlogP: 2.30

#Rotatable Bonds: 6

Polar Surface Area: 131.36

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.13

CX Basic pKa: ┄

CX LogP: 3.90

CX LogD: 3.83

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.32

Np Likeness Score: -1.32

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