4-(4-(6-Amino-2-methylpyridin-3-yl)-6-morpholino-1,3,5-triazin-2-yloxy)-N,N'-dimethylbenzamide

ID: ALA4756719

PubChem CID: 122658812

Max Phase: Preclinical

Molecular Formula: C22H25N7O3

Molecular Weight: 435.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nc(N)ccc1-c1nc(Oc2ccc(C(=O)N(C)C)cc2)nc(N2CCOCC2)n1

Standard InChI:  InChI=1S/C22H25N7O3/c1-14-17(8-9-18(23)24-14)19-25-21(29-10-12-31-13-11-29)27-22(26-19)32-16-6-4-15(5-7-16)20(30)28(2)3/h4-9H,10-13H2,1-3H3,(H2,23,24)

Standard InChI Key:  RWSVVVRTFFBYDT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
   16.8913  -11.9896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8902  -12.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5982  -13.2181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3079  -12.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3051  -11.9860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5964  -11.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1841  -13.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7677  -14.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4801  -14.4410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1847  -14.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5924  -10.7692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3007  -10.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3002   -9.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5931   -9.1357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8848   -9.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8837  -10.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7688  -13.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4749  -12.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0162  -13.2161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7233  -12.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4283  -13.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1349  -12.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1341  -11.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4207  -11.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7171  -11.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8406  -11.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5495  -11.9831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8382  -10.7594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5518  -12.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2560  -11.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0603  -14.4409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8932  -14.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7 18  2  0
 17  8  2  0
  8  9  1  0
  9 10  2  0
 10  7  1  0
  2  7  1  0
 11 12  1  0
 11 16  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  6 11  1  0
 17 18  1  0
  4 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
 26 27  1  0
 26 28  2  0
 27 29  1  0
 27 30  1  0
  8 31  1  0
 10 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4756719

   ---

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: 435.49

Molecular Weight (Monoisotopic): 435.2019

AlogP: 2.15

#Rotatable Bonds: 5

Polar Surface Area: 119.59

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.42

CX LogP: 2.83

CX LogD: 2.79

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.64

Np Likeness Score: -1.35

References

1. Mahajan D,Sen S,Kuila B,Sharma A,Arora R,Sagar M,Mahapatra AR,Gawade LB,Dugar S.  (2020)  Discovery and Development of SPR519 as a Potent, Selective, and Orally Bioavailable Inhibitor of PI3Kα and mTOR Kinases for the Treatment of Solid Tumors.,  63  (19): [PMID:32897703] [10.1021/acs.jmedchem.0c01061]

Source

Source(1):

• Scientific Literature