2-(1H-imidazol-5-yl)-N-(1-methylcyclopropyl)pyrido[3,4-d]pyrimidin-4-amine

ID: ALA4483614

PubChem CID: 135390677

Max Phase: Preclinical

Molecular Formula: C14H14N6

Molecular Weight: 266.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1(Nc2nc(-c3cnc[nH]3)nc3cnccc23)CC1

Standard InChI:  InChI=1S/C14H14N6/c1-14(3-4-14)20-12-9-2-5-15-6-10(9)18-13(19-12)11-7-16-8-17-11/h2,5-8H,3-4H2,1H3,(H,16,17)(H,18,19,20)

Standard InChI Key:  KYOJYBUWMHUNGS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 23  0  0  0  0  0  0  0  0999 V2000
    4.0983  -10.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5111  -10.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6935  -10.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6511  -13.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7438  -13.8804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5438  -14.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0981  -11.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0970  -12.6729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8092  -13.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8074  -11.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5201  -11.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5209  -12.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2335  -13.0758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9418  -12.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9371  -11.8388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2280  -11.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2236  -10.6100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931  -12.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9470  -13.3397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5021   -9.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  1  3  1  0
  4  5  1  0
  5  6  1  0
  6 19  2  0
 18  4  2  0
  7  8  2  0
  8  9  1  0
  9 12  2  0
 11 10  2  0
 10  7  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
 14  4  1  0
 18 19  1  0
 17  2  1  0
  2 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4483614

   ---

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: 266.31

Molecular Weight (Monoisotopic): 266.1280

AlogP: 2.38

#Rotatable Bonds: 3

Polar Surface Area: 79.38

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.88

CX Basic pKa: 5.43

CX LogP: 1.02

CX LogD: 1.01

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.76

Np Likeness Score: -0.47

References

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

Source

Source(1):

• Patent Bioactivity Data