7-Methoxy-2-((4-((4-methylpiperazin-1-yl)methyl)benzyl)amino)benzo[g]pteridin-4(3H)-one

ID: ALA4171939

Chembl Id: CHEMBL4171939

PubChem CID: 145952021

Max Phase: Preclinical

Molecular Formula: C24H27N7O2

Molecular Weight: 445.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2nc3nc(NCc4ccc(CN5CCN(C)CC5)cc4)[nH]c(=O)c3nc2c1

Standard InChI:  InChI=1S/C24H27N7O2/c1-30-9-11-31(12-10-30)15-17-5-3-16(4-6-17)14-25-24-28-22-21(23(32)29-24)26-20-13-18(33-2)7-8-19(20)27-22/h3-8,13H,9-12,14-15H2,1-2H3,(H2,25,27,28,29,32)

Standard InChI Key:  JKYLGYCOFASWOK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4171939

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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: 445.53

Molecular Weight (Monoisotopic): 445.2226

AlogP: 2.23

#Rotatable Bonds: 6

Polar Surface Area: 99.27

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.92

CX Basic pKa: 8.01

CX LogP: 2.44

CX LogD: 1.73

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.44

Np Likeness Score: -1.10

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