3-methyl-N1-(2-(pyridin-4-yl)pyrido[3,4-d]pyrimidin-4-yl)butane-1,3-diamine

ID: ALA4527014

PubChem CID: 135390259

Max Phase: Preclinical

Molecular Formula: C17H20N6

Molecular Weight: 308.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(N)CCNc1nc(-c2ccncc2)nc2cnccc12

Standard InChI:  InChI=1S/C17H20N6/c1-17(2,18)6-10-21-16-13-5-9-20-11-14(13)22-15(23-16)12-3-7-19-8-4-12/h3-5,7-9,11H,6,10,18H2,1-2H3,(H,21,22,23)

Standard InChI Key:  BGPYYNGYDSECIG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
   18.0979   -2.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5106   -3.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9190   -2.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0743   -3.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7884   -3.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5086   -7.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9210   -5.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1850   -4.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9210   -4.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0660   -4.6916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8021   -5.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8021   -6.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6235   -4.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5071   -5.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1850   -5.5160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3594   -5.9282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3606   -3.4537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2438   -5.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0660   -5.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6235   -5.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2447   -6.7819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3594   -4.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2174   -3.4585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
 19 10  2  0
  5  2  1  0
  7 15  2  0
 18 21  2  0
 16 20  2  0
 19 11  1  0
 13 22  2  0
 20 13  1  0
 19 16  1  0
  8 15  1  0
 22 17  1  0
 11 12  1  0
  6 21  1  0
 12  6  2  0
 22 10  1  0
 14 18  1  0
  9  8  2  0
 20  7  1  0
 17  4  1  0
  4  5  1  0
 13  9  1  0
 14 11  2  0
  2 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4527014

   ---

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: 308.39

Molecular Weight (Monoisotopic): 308.1749

AlogP: 2.63

#Rotatable Bonds: 5

Polar Surface Area: 89.61

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.28

CX LogP: 1.34

CX LogD: -1.37

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.75

Np Likeness Score: -1.00

References

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

Source

Source(1):

• Patent Bioactivity Data