3-(2-Methoxypyridin-4-yl)-N,6-dimethylpyrazolo[1,5-a]pyrimidin-5-amine

ID: ALA4779579

PubChem CID: 162662741

Max Phase: Preclinical

Molecular Formula: C14H15N5O

Molecular Weight: 269.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNc1nc2c(-c3ccnc(OC)c3)cnn2cc1C

Standard InChI:  InChI=1S/C14H15N5O/c1-9-8-19-14(18-13(9)15-2)11(7-17-19)10-4-5-16-12(6-10)20-3/h4-8H,1-3H3,(H,15,18)

Standard InChI Key:  PFPBQDHLDQGUHW-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
   23.5125  -11.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9935  -10.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5121   -9.9333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7637  -12.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2154  -12.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4675  -13.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2553  -13.5960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8152  -12.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5601  -12.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7338  -11.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7345  -10.1825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0263   -9.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3130  -10.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3123  -11.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0251  -11.4182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6599  -11.3939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6713  -12.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9206  -14.0246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1213  -13.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6061   -9.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  2  0
  1  2  1  0
  2  3  2  0
  3 11  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  1  4  1  0
 10 11  1  0
 10 15  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
  6 18  1  0
 18 19  1  0
 13 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4779579

   ---

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: 269.31

Molecular Weight (Monoisotopic): 269.1277

AlogP: 2.15

#Rotatable Bonds: 3

Polar Surface Area: 64.34

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.96

CX LogP: 2.10

CX LogD: 2.10

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.79

Np Likeness Score: -1.41

References

1. Miwa S,Yokota M,Ueyama Y,Maeda K,Ogoshi Y,Seki N,Ogawa N,Nishihata J,Nomura A,Adachi T,Kitao Y,Nozawa K,Ishikawa T,Ukaji Y,Shiozaki M.  (2021)  Discovery of Selective Transforming Growth Factor β Type II Receptor Inhibitors as Antifibrosis Agents.,  12  (5.0): [PMID:34055221] [10.1021/acsmedchemlett.0c00679]

Source

Source(1):

• Scientific Literature