2-((4-(piperidin-1-ylmethyl)benzyl)amino)pyrimido[4,5-b]quinolin-4(3H)-one

ID: ALA4160278

Chembl Id: CHEMBL4160278

PubChem CID: 145958133

Max Phase: Preclinical

Molecular Formula: C24H25N5O

Molecular Weight: 399.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1[nH]c(NCc2ccc(CN3CCCCC3)cc2)nc2nc3ccccc3cc12

Standard InChI:  InChI=1S/C24H25N5O/c30-23-20-14-19-6-2-3-7-21(19)26-22(20)27-24(28-23)25-15-17-8-10-18(11-9-17)16-29-12-4-1-5-13-29/h2-3,6-11,14H,1,4-5,12-13,15-16H2,(H2,25,26,27,28,30)

Standard InChI Key:  RKUIZGVBFFPFSG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4160278

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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: 399.50

Molecular Weight (Monoisotopic): 399.2059

AlogP: 4.07

#Rotatable Bonds: 5

Polar Surface Area: 73.91

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.82

CX Basic pKa: 9.14

CX LogP: 3.93

CX LogD: 2.29

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.50

Np Likeness Score: -1.25

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