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

ID: ALA4468766

PubChem CID: 145744562

Max Phase: Preclinical

Molecular Formula: C19H24N6

Molecular Weight: 336.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)CC(C)(C)CNc1nc(-c2ccncc2)nc2cnccc12

Standard InChI:  InChI=1S/C19H24N6/c1-19(2,13-25(3)4)12-22-18-15-7-10-21-11-16(15)23-17(24-18)14-5-8-20-9-6-14/h5-11H,12-13H2,1-4H3,(H,22,23,24)

Standard InChI Key:  ITZNQYLXNRYEHL-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
   19.4599   -4.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0554   -3.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6464   -4.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3414   -3.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7757   -7.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1881   -5.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4520   -4.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1881   -4.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3331   -4.7576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0691   -5.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0691   -6.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8905   -4.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7741   -5.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4520   -5.5820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6265   -5.9943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6277   -3.5197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5109   -5.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3331   -5.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8905   -5.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5117   -6.8480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6265   -4.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7813   -3.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4844   -3.5245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1967   -3.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4753   -4.3416    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
 23 24  1  0
 23 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4468766

   ---

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: 336.44

Molecular Weight (Monoisotopic): 336.2062

AlogP: 3.09

#Rotatable Bonds: 6

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: 9.42

CX LogP: 2.59

CX LogD: 0.58

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.75

Np Likeness Score: -1.43

References

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

Source

Source(1):

• Patent Bioactivity Data