N-(3-(6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-4-(1-methylpiperidin-4-ylamino)quinazolin-7-yl)propyl)acetamide

ID: ALA4531347

PubChem CID: 155546390

Max Phase: Preclinical

Molecular Formula: C26H41N7O2

Molecular Weight: 483.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1CCCNC(C)=O

Standard InChI:  InChI=1S/C26H41N7O2/c1-19(34)27-10-5-7-20-17-23-22(18-24(20)35-4)25(28-21-8-13-32(3)14-9-21)30-26(29-23)33-12-6-11-31(2)15-16-33/h17-18,21H,5-16H2,1-4H3,(H,27,34)(H,28,29,30)

Standard InChI Key:  HAHIHYHVAXRHQR-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 35 38  0  0  0  0  0  0  0  0999 V2000
   28.7447  -26.3730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.7436  -27.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4516  -27.6015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.4498  -25.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1585  -26.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1592  -27.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8678  -27.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5760  -27.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5713  -26.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8622  -25.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0356  -27.6005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.4474  -25.1469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.7385  -24.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0928  -28.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4931  -28.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3567  -27.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6857  -28.8550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.5748  -27.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2791  -28.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7386  -23.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0338  -23.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3249  -23.9206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.3254  -24.7387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0347  -25.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6175  -23.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2264  -29.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2765  -25.9496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.2715  -25.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2853  -27.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9914  -27.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7007  -27.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4068  -27.1736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.1161  -27.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8222  -27.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1193  -28.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  2 11  1  0
  4 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 11 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 19  1  0
 13 20  1  0
 13 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 17 26  1  0
  9 27  1  0
 27 28  1  0
  8 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4531347

   ---

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: 483.66

Molecular Weight (Monoisotopic): 483.3322

AlogP: 2.36

#Rotatable Bonds: 8

Polar Surface Area: 85.86

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.93

CX LogP: 1.73

CX LogD: -0.73

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.55

Np Likeness Score: -1.05

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