2-((1-(4-Methoxyphenethyl)piperidin-4-yl)amino)-7-methylbenzo[g]pteridin-4(3H)-one

ID: ALA4167512

Chembl Id: CHEMBL4167512

PubChem CID: 145954079

Max Phase: Preclinical

Molecular Formula: C25H28N6O2

Molecular Weight: 444.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(CCN2CCC(Nc3nc4nc5ccc(C)cc5nc4c(=O)[nH]3)CC2)cc1

Standard InChI:  InChI=1S/C25H28N6O2/c1-16-3-8-20-21(15-16)27-22-23(28-20)29-25(30-24(22)32)26-18-10-13-31(14-11-18)12-9-17-4-6-19(33-2)7-5-17/h3-8,15,18H,9-14H2,1-2H3,(H2,26,28,29,30,32)

Standard InChI Key:  DEBCHWMFMIXNKQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4167512

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 444.54

Molecular Weight (Monoisotopic): 444.2274

AlogP: 3.30

#Rotatable Bonds: 6

Polar Surface Area: 96.03

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.96

CX Basic pKa: 8.83

CX LogP: 3.20

CX LogD: 2.00

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.44

Np Likeness Score: -1.04

References

1. Malki WH, Gouda AM, Ali HEA, Al-Rousan R, Samaha D, Abdalla AN, Bustamante J, Abd Elmageed ZY, Ali HI..  (2018)  Structural-based design, synthesis, and antitumor activity of novel alloxazine analogues with potential selective kinase inhibition.,  152  [PMID:29684708] [10.1016/j.ejmech.2018.04.029]

Source

Source(1):

• Scientific Literature