1-(4-Chlorophenyl)-2-imino-10-methyl-N-(3-morpholinopropyl)-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxamide

ID: ALA4547715

PubChem CID: 155553359

Max Phase: Preclinical

Molecular Formula: C26H27ClN6O3

Molecular Weight: 506.99

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccn2c(=O)c3cc(C(=O)NCCCN4CCOCC4)c(=N)n(-c4ccc(Cl)cc4)c3nc12

Standard InChI:  InChI=1S/C26H27ClN6O3/c1-17-4-2-11-32-23(17)30-24-21(26(32)35)16-20(22(28)33(24)19-7-5-18(27)6-8-19)25(34)29-9-3-10-31-12-14-36-15-13-31/h2,4-8,11,16,28H,3,9-10,12-15H2,1H3,(H,29,34)

Standard InChI Key:  HAEFXCTVCZUTRD-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   14.6806  -14.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3900  -15.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3900  -13.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0994  -13.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1004  -14.6228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   18.9394  -13.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2251  -13.3876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3900  -12.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7957  -15.8537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.2066  -14.6268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9161  -15.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6262  -14.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6313  -13.8154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9200  -13.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2037  -13.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5130  -12.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2188  -10.1114    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 33 36  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4547715

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 506.99

Molecular Weight (Monoisotopic): 506.1833

AlogP: 2.53

#Rotatable Bonds: 6

Polar Surface Area: 104.72

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.04

CX LogP: 1.96

CX LogD: 1.80

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.31

Np Likeness Score: -1.77

References

1. Dong Z, Wang Z, Guo ZQ, Gong S, Zhang T, Liu J, Luo C, Jiang H, Yang CG..  (2020)  Structure-Activity Relationship of SPOP Inhibitors against Kidney Cancer.,  63  (9): [PMID:32297747] [10.1021/acs.jmedchem.0c00161]

Source

Source(1):

• Scientific Literature