2-(3-chloropyridin-4-yl)-N-propylpyrido[3,4-d]pyrimidin-4-amine

ID: ALA4525661

PubChem CID: 145744617

Max Phase: Preclinical

Molecular Formula: C15H14ClN5

Molecular Weight: 299.77

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCNc1nc(-c2ccncc2Cl)nc2cnccc12

Standard InChI:  InChI=1S/C15H14ClN5/c1-2-5-19-14-11-4-7-18-9-13(11)20-15(21-14)10-3-6-17-8-12(10)16/h3-4,6-9H,2,5H2,1H3,(H,19,20,21)

Standard InChI Key:  AXRIGFZUVQRHPX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   16.9629   -9.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9487  -12.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2553  -12.7545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5331  -12.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5331  -11.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2553  -11.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9487  -11.5411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2553  -10.2988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8438  -11.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1216  -11.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1216  -12.3500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8438  -12.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6710  -12.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3644  -13.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6710  -13.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9617   -9.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0866  -13.5923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3644  -12.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0859  -12.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9624  -13.9993    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.6688   -8.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
 10 11  1  0
 12 11  2  0
  4 12  1  0
  2 13  1  0
 18 13  2  0
 14 17  1  0
 15 14  2  0
 13 15  1  0
  8  1  1  0
  1 16  1  0
 19 17  2  0
 18 19  1  0
 15 20  1  0
 16 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4525661

   ---

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: 299.77

Molecular Weight (Monoisotopic): 299.0938

AlogP: 3.56

#Rotatable Bonds: 4

Polar Surface Area: 63.59

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.36

CX LogP: 2.91

CX LogD: 2.91

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.80

Np Likeness Score: -1.34

References

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

Source

Source(1):

• Patent Bioactivity Data