6-(4-(2-(diethylamino)ethoxy)phenyl)-3,8-dimethylpteridine-2,4(3H,8H)-dione

ID: ALA5285550

Chembl Id: CHEMBL5285550

Max Phase: Preclinical

Molecular Formula: C20H25N5O3

Molecular Weight: 383.45

Names and Identifiers

Canonical SMILES:  CCN(CC)CCOc1ccc(-c2cn(C)c3nc(=O)n(C)c(=O)c-3n2)cc1

Standard InChI:  InChI=1S/C20H25N5O3/c1-5-25(6-2)11-12-28-15-9-7-14(8-10-15)16-13-23(3)18-17(21-16)19(26)24(4)20(27)22-18/h7-10,13H,5-6,11-12H2,1-4H3

Standard InChI Key:  WIFUUUZACLMGEW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5285550

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 383.45

Molecular Weight (Monoisotopic): 383.1957

AlogP: 1.37

#Rotatable Bonds: 7

Polar Surface Area: 82.25

Molecular Species: BASE

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.30

CX LogP: 1.53

CX LogD: -0.36

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.61

Np Likeness Score: -1.09

References

1. Cascioferro S, Parrino B, Spanò V, Carbone A, Montalbano A, Barraja P, Diana P, Cirrincione G..  (2017)  An overview on the recent developments of 1,2,4-triazine derivatives as anticancer compounds.,  142  [PMID:28851503] [10.1016/j.ejmech.2017.08.009]

Source

Source(1):

• Scientific Literature