1-(2-((4-((4-amino-2-methylquinolin-6-yl)amino)-6-methylpyrimidin-2-yl)(ethyl)amino)ethyl)-3-(4-(tert-butyl)phenyl)urea

ID: ALA5284371

Max Phase: Preclinical

Molecular Formula: C30H38N8O

Molecular Weight: 526.69

Names and Identifiers

Canonical SMILES:  CCN(CCNC(=O)Nc1ccc(C(C)(C)C)cc1)c1nc(C)cc(Nc2ccc3nc(C)cc(N)c3c2)n1

Standard InChI:  InChI=1S/C30H38N8O/c1-7-38(15-14-32-29(39)36-22-10-8-21(9-11-22)30(4,5)6)28-34-20(3)17-27(37-28)35-23-12-13-26-24(18-23)25(31)16-19(2)33-26/h8-13,16-18H,7,14-15H2,1-6H3,(H2,31,33)(H2,32,36,39)(H,34,35,37)

Standard InChI Key:  YKDQMVWTDBOGBF-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5284371

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 526.69

Molecular Weight (Monoisotopic): 526.3169

AlogP: 5.91

#Rotatable Bonds: 8

Polar Surface Area: 121.09

Molecular Species: BASE

HBA: 7

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.87

CX Basic pKa: 8.97

CX LogP: 5.29

CX LogD: 3.80

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.23

Np Likeness Score: -1.57

References

1. Van de Walle T, Cools L, Mangelinckx S, D'hooghe M..  (2021)  Recent contributions of quinolines to antimalarial and anticancer drug discovery research.,  226  [PMID:34655985] [10.1016/j.ejmech.2021.113865]

Source

Source(1):

• Scientific Literature