(R)-1-(4-(2-methyl-4-(1-(3-(trifluoromethyl)phenyl)ethylamino)quinazolin-6-yl)-5,6-dihydropyridin-1(2H)-yl)ethanone

ID: ALA4514294

PubChem CID: 155539399

Max Phase: Preclinical

Molecular Formula: C25H25F3N4O

Molecular Weight: 454.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)N1CC=C(c2ccc3nc(C)nc(N[C@H](C)c4cccc(C(F)(F)F)c4)c3c2)CC1

Standard InChI:  InChI=1S/C25H25F3N4O/c1-15(19-5-4-6-21(13-19)25(26,27)28)29-24-22-14-20(7-8-23(22)30-16(2)31-24)18-9-11-32(12-10-18)17(3)33/h4-9,13-15H,10-12H2,1-3H3,(H,29,30,31)/t15-/m1/s1

Standard InChI Key:  LFJCAECVYATIQN-OAHLLOKOSA-N

Molfile:  

 
     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
    6.6159   -3.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7550   -7.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7544   -8.9052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0421   -8.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1705   -7.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3327   -3.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7575   -4.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0419   -3.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8789   -8.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1737   -8.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0435   -6.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8753   -7.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3300   -8.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3315   -4.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7547   -3.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0437   -5.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0427   -7.6750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4657   -7.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7552   -6.4455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4653   -8.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3316   -6.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5820   -7.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6169   -2.7465    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9077   -3.9714    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9019   -3.1532    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2878   -7.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9924   -7.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9946   -6.4424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2861   -6.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5753   -6.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7029   -6.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4100   -6.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7040   -5.2175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 18 20  1  0
  8  6  1  0
  7 15  1  0
 19  2  1  0
 20 10  2  0
 15  8  2  0
 14 16  1  0
  4  3  2  0
 16  7  2  0
  9 12  2  0
 12  5  1  0
 16 11  1  0
 18  2  1  0
  2 17  2  0
 11 19  1  0
 11 21  1  6
  6  1  1  0
  6 14  2  0
  3 20  1  0
  4 13  1  0
  5 18  2  0
 10  9  1  0
 17  4  1  0
 12 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
 22 26  2  0
 22 30  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4514294

   ---

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: 454.50

Molecular Weight (Monoisotopic): 454.1980

AlogP: 5.77

#Rotatable Bonds: 4

Polar Surface Area: 58.12

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 5.78

CX LogP: 4.97

CX LogD: 4.96

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.54

Np Likeness Score: -1.37

References

1.  (2018)  Novel benzylamino substituted quinazolines and derivatives as sos1 inhibitors, 

Source

Source(1):

• Patent Bioactivity Data