7-Methyl-2-((4-((4-methylpiperazin-1-yl)methyl)benzyl)amino)pyrimido[4,5-b]quinolin-4(3H)-one

ID: ALA4163273

Chembl Id: CHEMBL4163273

PubChem CID: 145956798

Max Phase: Preclinical

Molecular Formula: C25H28N6O

Molecular Weight: 428.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc2nc3nc(NCc4ccc(CN5CCN(C)CC5)cc4)[nH]c(=O)c3cc2c1

Standard InChI:  InChI=1S/C25H28N6O/c1-17-3-8-22-20(13-17)14-21-23(27-22)28-25(29-24(21)32)26-15-18-4-6-19(7-5-18)16-31-11-9-30(2)10-12-31/h3-8,13-14H,9-12,15-16H2,1-2H3,(H2,26,27,28,29,32)

Standard InChI Key:  HEUUNXTZCZULKD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4163273

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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: 428.54

Molecular Weight (Monoisotopic): 428.2325

AlogP: 3.14

#Rotatable Bonds: 5

Polar Surface Area: 77.15

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.82

CX Basic pKa: 8.01

CX LogP: 3.55

CX LogD: 2.85

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.48

Np Likeness Score: -1.35

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