N1,N1,N3,2,2-pentamethyl-N3-(2-(pyridin-4-yl)pyrido[3,4-d]pyrimidin-4-yl)propane-1,3-diamine

ID: ALA4465820

PubChem CID: 145744561

Max Phase: Preclinical

Molecular Formula: C20H26N6

Molecular Weight: 350.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)CC(C)(C)CN(C)c1nc(-c2ccncc2)nc2cnccc12

Standard InChI:  InChI=1S/C20H26N6/c1-20(2,13-25(3)4)14-26(5)19-16-8-11-22-12-17(16)23-18(24-19)15-6-9-21-10-7-15/h6-12H,13-14H2,1-5H3

Standard InChI Key:  DZFPOKOZZUSCGA-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
   19.3072   -4.6803    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
   18.4937   -4.6777    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
   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
   16.7667   -3.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3226   -4.7998    0.0000 C   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
  2  1  1  0
  3  2  1  0
 18  9  2  0
  2 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  4  1  0
  4  2  1  0
 12  8  1  0
 13 10  2  0
 22 23  1  0
 16 24  1  0
 23 25  1  0
 23 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4465820

   ---

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: 350.47

Molecular Weight (Monoisotopic): 350.2219

AlogP: 3.11

#Rotatable Bonds: 6

Polar Surface Area: 58.04

Molecular Species: BASE

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.42

CX LogP: 3.24

CX LogD: 1.22

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.68

Np Likeness Score: -1.15

References

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

Source

Source(1):

• Patent Bioactivity Data