(Z)-2-(4-Ethoxyphenyl)-N'-hydroxy-9-(2-methoxyphenyl)-8-oxo-8,9-dihydro-7H-purine-6-carboximidamide

ID: ALA4515196

Chembl Id: CHEMBL4515196

PubChem CID: 137230898

Max Phase: Preclinical

Molecular Formula: C21H20N6O4

Molecular Weight: 420.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOc1ccc(-c2nc(/C(N)=N/O)c3[nH]c(=O)n(-c4ccccc4OC)c3n2)cc1

Standard InChI:  InChI=1S/C21H20N6O4/c1-3-31-13-10-8-12(9-11-13)19-23-16(18(22)26-29)17-20(25-19)27(21(28)24-17)14-6-4-5-7-15(14)30-2/h4-11,29H,3H2,1-2H3,(H2,22,26)(H,24,28)

Standard InChI Key:  KATIPPFBJHLCIT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4515196

   ---

2. Alternative Forms:

   

   ALA4515196

   ---

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: 420.43

Molecular Weight (Monoisotopic): 420.1546

AlogP: 2.28

#Rotatable Bonds: 6

Polar Surface Area: 140.64

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.93

CX Basic pKa: 0.62

CX LogP: 3.48

CX LogD: 3.47

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.19

Np Likeness Score: -1.33

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