4-(4-(tert-butylamino)pyrido[3,4-d]pyrimidin-2-yl)-1,2,5-oxadiazol-3-amine

ID: ALA4448628

PubChem CID: 135368294

Max Phase: Preclinical

Molecular Formula: C13H15N7O

Molecular Weight: 285.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)Nc1nc(-c2nonc2N)nc2cnccc12

Standard InChI:  InChI=1S/C13H15N7O/c1-13(2,3)18-11-7-4-5-15-6-8(7)16-12(17-11)9-10(14)20-21-19-9/h4-6H,1-3H3,(H2,14,20)(H,16,17,18)

Standard InChI Key:  ZPTLTQXUNFJSNB-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    5.0187   -1.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5863   -3.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0086   -3.3270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3131   -2.1066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0086   -4.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1680   -3.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8937   -4.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7343   -4.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5863   -4.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1680   -4.1399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8937   -2.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3119   -2.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3119   -4.5463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7290   -2.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8344   -5.3702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6502   -5.5324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0566   -4.8067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4919   -4.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6508   -3.3944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0199   -0.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7245   -1.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 12  2  0
  5  3  2  0
  6 10  1  0
 11  6  2  0
  5 13  1  0
  9  7  1  0
  7 10  2  0
  9  2  1  0
 12  3  1  0
 12  4  1  0
  2 11  1  0
 13  9  2  0
  5  8  1  0
  4  1  1  0
  1 14  1  0
  8 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18  8  1  0
 18 19  1  0
  1 20  1  0
  1 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4448628

   ---

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: 285.31

Molecular Weight (Monoisotopic): 285.1338

AlogP: 1.87

#Rotatable Bonds: 2

Polar Surface Area: 115.64

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.49

CX Basic pKa: 3.42

CX LogP: 1.63

CX LogD: 1.63

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.73

Np Likeness Score: -1.40

References

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

Source

Source(1):

• Patent Bioactivity Data