N-[1-(tert-butoxy)-2-methylpropan-2-yl]-2-(pyridin-4-yl)pyrido[3,4-d]pyrimidin-4-amine

ID: ALA4537258

PubChem CID: 135368753

Max Phase: Preclinical

Molecular Formula: C20H25N5O

Molecular Weight: 351.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(COC(C)(C)C)Nc1nc(-c2ccncc2)nc2cnccc12

Standard InChI:  InChI=1S/C20H25N5O/c1-19(2,3)26-13-20(4,5)25-18-15-8-11-22-12-16(15)23-17(24-18)14-6-9-21-10-7-14/h6-12H,13H2,1-5H3,(H,23,24,25)

Standard InChI Key:  SOBXNSZXUHKICP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
    6.1289  -11.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3117  -11.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7203  -12.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4832  -13.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4820  -13.8698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1942  -14.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1924  -12.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9052  -13.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9059  -13.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6186  -14.2727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3268  -13.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3221  -13.0357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6130  -12.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0403  -14.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0386  -15.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7511  -15.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4624  -15.0805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4565  -14.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7434  -13.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6087  -11.8069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3099  -10.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0167  -10.1672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7253  -10.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272  -11.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4321  -10.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4290  -10.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  2  0
  5  6  1  0
  6  9  2  0
  8  7  2  0
  7  4  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 13 20  1  0
 20  2  1  0
  2 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4537258

   ---

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: 351.45

Molecular Weight (Monoisotopic): 351.2059

AlogP: 4.09

#Rotatable Bonds: 5

Polar Surface Area: 72.82

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.31

CX LogP: 2.86

CX LogD: 2.86

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.75

Np Likeness Score: -1.01

References

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

Source

Source(1):

• Patent Bioactivity Data