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

ID: ALA4474308

PubChem CID: 145744581

Max Phase: Preclinical

Molecular Formula: C17H16ClN5

Molecular Weight: 325.80

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Clc1cnccc1-c1nc(NC2CCCC2)c2ccncc2n1

Standard InChI:  InChI=1S/C17H16ClN5/c18-14-9-19-7-5-12(14)16-22-15-10-20-8-6-13(15)17(23-16)21-11-3-1-2-4-11/h5-11H,1-4H2,(H,21,22,23)

Standard InChI Key:  SJESHGZXDZZGON-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
   18.0961  -12.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4027  -12.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6804  -12.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6804  -11.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4027  -11.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0961  -11.5865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4027  -10.3442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9912  -11.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2689  -11.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2689  -12.3954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9912  -12.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8184  -12.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5117  -12.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2340  -12.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2340  -13.6377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5117  -14.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8184  -13.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1097  -14.0447    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.1104   -9.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8574  -10.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4042   -9.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9956   -8.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1963   -9.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  5  7  1  0
  4  8  1  0
  8  9  2  0
  9 10  1  0
 11 10  2  0
  3 11  1  0
  1 12  1  0
 13 12  2  0
 14 13  1  0
 14 15  2  0
 16 15  1  0
 17 16  2  0
 12 17  1  0
 17 18  1  0
  7 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4474308

   ---

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: 325.80

Molecular Weight (Monoisotopic): 325.1094

AlogP: 4.09

#Rotatable Bonds: 3

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: 3.34

CX LogD: 3.34

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.79

Np Likeness Score: -1.15

References

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

Source

Source(1):

• Patent Bioactivity Data