3-(2-methoxypyridin-4-yl)-N-methylpyrazolo[1,5-a]pyrimidin-5-amine

ID: ALA4795223

PubChem CID: 162673595

Max Phase: Preclinical

Molecular Formula: C13H13N5O

Molecular Weight: 255.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNc1ccn2ncc(-c3ccnc(OC)c3)c2n1

Standard InChI:  InChI=1S/C13H13N5O/c1-14-11-4-6-18-13(17-11)10(8-16-18)9-3-5-15-12(7-9)19-2/h3-8H,1-2H3,(H,14,17)

Standard InChI Key:  LLOKFNZTYDSKBX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   15.5944   -9.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0794   -9.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5940   -8.3498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8478  -10.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2949  -11.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5492  -11.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3433  -12.0423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9077  -11.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6506  -10.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8095   -9.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8101   -8.6011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0961   -8.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3770   -8.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3764   -9.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0949   -9.8468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7186   -9.8223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7301  -10.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9977  -12.4745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1919  -12.3030    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
M  END

Alternative Forms

1. Parent:

   

   ALA4795223

   ---

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: 255.28

Molecular Weight (Monoisotopic): 255.1120

AlogP: 1.84

#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: 1.59

CX LogD: 1.59

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.77

Np Likeness Score: -1.65

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