tert-butyl (3-methyl-3-((2-(pyridin-4-yl)pyrido[3,4-d]pyrimidin-4-yl)amino)butyl)carbamate

ID: ALA4566717

PubChem CID: 145744600

Max Phase: Preclinical

Molecular Formula: C22H28N6O2

Molecular Weight: 408.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(CCNC(=O)OC(C)(C)C)Nc1nc(-c2ccncc2)nc2cnccc12

Standard InChI:  InChI=1S/C22H28N6O2/c1-21(2,3)30-20(29)25-13-9-22(4,5)28-19-16-8-12-24-14-17(16)26-18(27-19)15-6-10-23-11-7-15/h6-8,10-12,14H,9,13H2,1-5H3,(H,25,29)(H,26,27,28)

Standard InChI Key:  IFLQSICQUWYBAW-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 30 32  0  0  0  0  0  0  0  0999 V2000
   17.7760   -2.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1887   -3.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5971   -2.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9027   -3.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6230   -7.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0354   -6.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2993   -5.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0354   -4.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1804   -5.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9164   -6.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9164   -7.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7378   -5.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6214   -6.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2993   -6.0401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4738   -6.4524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4750   -3.9778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3582   -6.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1804   -6.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7378   -6.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3590   -7.3061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4738   -4.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6286   -3.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3317   -3.9826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0440   -3.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7471   -3.9984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4593   -3.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1624   -4.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4684   -2.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1620   -3.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0531   -2.7648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
 18  9  2  0
  4 22  1  0
  6 14  2  0
 17 20  2  0
 15 19  2  0
 18 10  1  0
 12 21  2  0
 19 12  1  0
 18 15  1  0
  7 14  1  0
 21 16  1  0
 10 11  1  0
  5 20  1  0
 11  5  2  0
 21  9  1  0
 13 17  1  0
  8  7  2  0
 19  6  1  0
 16  2  1  0
  2  4  1  0
 12  8  1  0
 13 10  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 24 30  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4566717

   ---

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: 408.51

Molecular Weight (Monoisotopic): 408.2274

AlogP: 4.19

#Rotatable Bonds: 6

Polar Surface Area: 101.92

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.31

CX LogP: 2.74

CX LogD: 2.74

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.63

Np Likeness Score: -1.12

References

1.  (2018)  6-6 Fused Bicyclic Heteroaryl Compounds and their Use as LATS Inhibitors, 

Source

Source(1):

• Patent Bioactivity Data