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

ID: ALA4171176

Chembl Id: CHEMBL4171176

PubChem CID: 145951771

Max Phase: Preclinical

Molecular Formula: C24H25ClN6O

Molecular Weight: 448.96

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(Cc2ccc(CNc3nc4nc5ccc(Cl)cc5cc4c(=O)[nH]3)cc2)CC1

Standard InChI:  InChI=1S/C24H25ClN6O/c1-30-8-10-31(11-9-30)15-17-4-2-16(3-5-17)14-26-24-28-22-20(23(32)29-24)13-18-12-19(25)6-7-21(18)27-22/h2-7,12-13H,8-11,14-15H2,1H3,(H2,26,27,28,29,32)

Standard InChI Key:  BCBNWSNPYVNXQV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4171176

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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: 448.96

Molecular Weight (Monoisotopic): 448.1778

AlogP: 3.48

#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: 10.81

CX Basic pKa: 8.01

CX LogP: 3.64

CX LogD: 2.94

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.46

Np Likeness Score: -1.49

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