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

ID: ALA4555461

PubChem CID: 155557402

Max Phase: Preclinical

Molecular Formula: C23H36N6O

Molecular Weight: 412.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCc1cc2nc(N3CCCN(C)CC3)nc(NC3CCN(C)CC3)c2cc1OC

Standard InChI:  InChI=1S/C23H36N6O/c1-5-17-15-20-19(16-21(17)30-4)22(24-18-7-11-28(3)12-8-18)26-23(25-20)29-10-6-9-27(2)13-14-29/h15-16,18H,5-14H2,1-4H3,(H,24,25,26)

Standard InChI Key:  SEIITEYCJLDVFW-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
   17.1679  -25.1141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1667  -25.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8748  -26.3426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8730  -24.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5816  -25.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5823  -25.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2909  -26.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9991  -25.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9944  -25.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2853  -24.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4587  -26.3417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8705  -23.8881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1616  -23.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5159  -27.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9162  -27.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7798  -25.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1088  -27.5962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9979  -26.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7022  -26.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1618  -22.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4569  -22.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7480  -22.6618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7485  -23.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4579  -23.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0406  -22.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6495  -28.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6996  -24.6908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6946  -23.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7084  -26.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4145  -25.9203    0.0000 C   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
M  END

Alternative Forms

1. Parent:

   

   ALA4555461

   ---

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: 412.58

Molecular Weight (Monoisotopic): 412.2951

AlogP: 2.85

#Rotatable Bonds: 5

Polar Surface Area: 56.76

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.94

CX LogP: 3.01

CX LogD: 0.53

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.81

Np Likeness Score: -1.17

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