N-cyclopentyl-2-(pyridin-4-yl)pyrido[3,4-d]pyrimidin-4-amine

ID: ALA4547445

PubChem CID: 135368704

Max Phase: Preclinical

Molecular Formula: C17H17N5

Molecular Weight: 291.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  c1cc(-c2nc(NC3CCCC3)c3ccncc3n2)ccn1

Standard InChI:  InChI=1S/C17H17N5/c1-2-4-13(3-1)20-17-14-7-10-19-11-15(14)21-16(22-17)12-5-8-18-9-6-12/h5-11,13H,1-4H2,(H,20,21,22)

Standard InChI Key:  OCRGFIAWWYJUTP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 25  0  0  0  0  0  0  0  0999 V2000
    6.6242  -11.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7915  -12.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7904  -13.8120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5025  -14.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5007  -12.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2135  -12.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2142  -13.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9269  -14.2150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6352  -13.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6304  -12.9779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9213  -12.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3486  -14.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3469  -15.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0595  -15.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7707  -15.0227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7649  -14.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0517  -13.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9170  -11.7491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3780  -11.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9221  -11.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5064  -10.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7054  -10.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  4  1  0
  4  7  2  0
  6  5  2  0
  5  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 11 18  1  0
 18  1  1  0
  1 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22  1  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4547445

   ---

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: 291.36

Molecular Weight (Monoisotopic): 291.1484

AlogP: 3.44

#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: 3.31

CX LogP: 2.78

CX LogD: 2.78

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.80

Np Likeness Score: -1.25

References

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

Source

Source(1):

• Patent Bioactivity Data