N2,N2,2-trimethyl-N1-(2-(pyridin-4-yl)pyrido[3,4-d]pyrimidin-4-yl)propane-1,2-diamine

ID: ALA4439805

PubChem CID: 135368085

Max Phase: Preclinical

Molecular Formula: C18H22N6

Molecular Weight: 322.42

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C18H22N6/c1-18(2,24(3)4)12-21-17-14-7-10-20-11-15(14)22-16(23-17)13-5-8-19-9-6-13/h5-11H,12H2,1-4H3,(H,21,22,23)

Standard InChI Key:  DKTKSNOAXMCFTA-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 26  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 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4844   -3.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7905   -2.2909    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
 22 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4439805

   ---

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: 322.42

Molecular Weight (Monoisotopic): 322.1906

AlogP: 2.84

#Rotatable Bonds: 5

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: 9.30

CX LogP: 2.07

CX LogD: 0.17

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.78

Np Likeness Score: -1.47

References

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

Source

Source(1):

• Patent Bioactivity Data