6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-methylpiperidin-4-yl)-7-(pyridin-2-yl)quinazolin-4-amine

ID: ALA4474589

PubChem CID: 155537180

Max Phase: Preclinical

Molecular Formula: C26H35N7O

Molecular Weight: 461.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1-c1ccccn1

Standard InChI:  InChI=1S/C26H35N7O/c1-31-11-6-12-33(16-15-31)26-29-23-17-20(22-7-4-5-10-27-22)24(34-3)18-21(23)25(30-26)28-19-8-13-32(2)14-9-19/h4-5,7,10,17-19H,6,8-9,11-16H2,1-3H3,(H,28,29,30)

Standard InChI Key:  SHJFYUNXDIIBIK-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   40.0905  -25.9313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.0893  -26.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7974  -27.1598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.7956  -25.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5042  -25.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   42.2079  -25.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3813  -27.1589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.7932  -24.7053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.0842  -24.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   38.8389  -28.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7024  -26.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0314  -28.4134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.9206  -26.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6249  -27.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0844  -23.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3795  -23.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6706  -23.4790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.6711  -24.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3805  -24.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9632  -23.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5721  -29.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.6222  -25.5080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.6173  -24.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.6275  -27.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.6293  -27.9631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   44.3378  -28.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.0449  -27.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.0391  -27.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.3301  -26.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
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  4  1  1  0
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  6  7  1  0
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 22 25  1  0
 17 26  1  0
  9 27  1  0
 27 28  1  0
 29 30  2  0
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 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
  8 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4474589

   ---

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: 461.61

Molecular Weight (Monoisotopic): 461.2903

AlogP: 3.35

#Rotatable Bonds: 5

Polar Surface Area: 69.65

Molecular Species: BASE

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.93

CX LogP: 2.87

CX LogD: 0.41

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.62

Np Likeness Score: -1.27

References

1. Leenders R, Zijlmans R, van Bree B, van de Sande M, Trivarelli F, Damen E, Wegert A, Müller D, Ehlert JE, Feger D, Heidemann-Dinger C, Kubbutat M, Schächtele C, Lenstra DC, Mecinović J, Müller G..  (2019)  Novel SAR for quinazoline inhibitors of EHMT1 and EHMT2.,  29  (17): [PMID:31350126] [10.1016/j.bmcl.2019.06.012]

Source

Source(1):

• Scientific Literature