N,N-diethyl-3-methyl-N3-(2-(pyridin-4-yl)pyrido[3,4-d]pyrimidin-4-yl)butane-1,3-diamine

ID: ALA4436919

PubChem CID: 137350587

Max Phase: Preclinical

Molecular Formula: C21H28N6

Molecular Weight: 364.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN(CC)CCC(C)(C)Nc1nc(-c2ccncc2)nc2cnccc12

Standard InChI:  InChI=1S/C21H28N6/c1-5-27(6-2)14-10-21(3,4)26-20-17-9-13-23-15-18(17)24-19(25-20)16-7-11-22-12-8-16/h7-9,11-13,15H,5-6,10,14H2,1-4H3,(H,24,25,26)

Standard InChI Key:  SWEGDJWOWMVNPV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 27 29  0  0  0  0  0  0  0  0999 V2000
   16.6616   -2.3278    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
   17.4828   -2.3253    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
   18.5143   -3.0420    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
   19.2083   -4.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9296   -3.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9114   -4.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6327   -3.4743    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
  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
 23 25  1  0
 24 26  1  0
 25 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4436919

   ---

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: 364.50

Molecular Weight (Monoisotopic): 364.2375

AlogP: 4.01

#Rotatable Bonds: 8

Polar Surface Area: 66.83

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.91

CX LogP: 2.84

CX LogD: 0.36

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.65

Np Likeness Score: -1.23

References

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

Source

Source(1):

• Patent Bioactivity Data