(1R,4r)-4-(4-((R)-1-(3-amino-5-(trifluoromethyl)phenyl)ethylamino)-7-methoxy-2-methylquinazolin-6-yl)-N-(2-methoxyethyl)-N-methylcyclohexanecarboxamide

ID: ALA4513254

PubChem CID: 153029328

Max Phase: Preclinical

Molecular Formula: C30H38F3N5O3

Molecular Weight: 573.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COCCN(C)C(=O)[C@H]1CC[C@H](c2cc3c(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)nc(C)nc3cc2OC)CC1

Standard InChI:  InChI=1S/C30H38F3N5O3/c1-17(21-12-22(30(31,32)33)14-23(34)13-21)35-28-25-15-24(27(41-5)16-26(25)36-18(2)37-28)19-6-8-20(9-7-19)29(39)38(3)10-11-40-4/h12-17,19-20H,6-11,34H2,1-5H3,(H,35,36,37)/t17-,19-,20-/m1/s1

Standard InChI Key:  VDMQSRPDPGVLGR-MISYRCLQSA-N

Molfile:  

 
     RDKit          2D

 41 44  0  0  0  0  0  0  0  0999 V2000
   10.5863   -3.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0057   -7.9162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2945   -4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4389   -8.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7234   -7.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2934   -6.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1485   -9.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7230   -4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5589   -7.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0066   -6.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8547   -8.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7228   -9.1461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0052   -8.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0050   -3.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2919   -9.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2934   -5.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4393   -7.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0068   -5.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1452   -7.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7236   -6.6785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7258   -5.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8511   -7.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2683   -7.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9739   -7.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9721   -6.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2583   -6.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5464   -6.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6783   -6.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5880   -2.9757    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8778   -4.2001    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8765   -3.3843    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4274   -3.7858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5627   -9.1422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3875   -6.6641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6752   -5.4409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3878   -7.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0908   -6.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5632   -9.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8025   -6.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5062   -6.2352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2178   -6.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 13  1  0
 17  5  1  0
  3  1  1  0
  3 16  2  0
 11 22  2  0
 13 12  2  0
  4  7  2  0
 18 21  2  0
 12  4  1  0
 19 17  2  0
  7 11  1  0
 20  5  1  0
 21  8  1  0
  5  2  2  0
  9 22  1  6
 22 19  1  0
 16 18  1  0
 10 20  1  0
 17  4  1  0
  8 14  2  0
 18 10  1  0
 13 15  1  0
 14  3  1  0
 10  6  1  6
  9 23  1  0
  9 27  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  1
  1 29  1  0
  1 30  1  0
  1 31  1  0
  8 32  1  0
 11 33  1  0
 28 34  1  0
 28 35  2  0
 34 36  1  0
 34 37  1  0
 33 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4513254

   ---

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: 573.66

Molecular Weight (Monoisotopic): 573.2927

AlogP: 6.10

#Rotatable Bonds: 9

Polar Surface Area: 102.60

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 6.36

CX LogP: 5.00

CX LogD: 4.97

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.30

Np Likeness Score: -1.21

References

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

Source

Source(1):

• Patent Bioactivity Data