4-(furan-2-yl)-6-(1-((6-(methoxymethyl)pyridin-2-yl)methyl)-1H-1,2,3-triazol-4-yl)pyrimidin-2-amine

ID: ALA4745482

PubChem CID: 135242138

Max Phase: Preclinical

Molecular Formula: C18H17N7O2

Molecular Weight: 363.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COCc1cccc(Cn2cc(-c3cc(-c4ccco4)nc(N)n3)nn2)n1

Standard InChI:  InChI=1S/C18H17N7O2/c1-26-11-13-5-2-4-12(20-13)9-25-10-16(23-24-25)14-8-15(22-18(19)21-14)17-6-3-7-27-17/h2-8,10H,9,11H2,1H3,(H2,19,21,22)

Standard InChI Key:  NGLGHDWHOPNEET-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
   18.9442  -10.0290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9429  -10.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6578  -11.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3743  -10.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3713  -10.0254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6560   -9.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6536   -8.7913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2309  -11.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4775  -10.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9250  -11.5481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3370  -12.2629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1440  -12.0920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0898  -11.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1774  -12.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9846  -12.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3961  -11.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8430  -10.9281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1046  -11.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7696  -10.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2552  -10.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9210   -9.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0997   -9.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6139   -9.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9509  -10.6250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7932   -9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4556   -9.0376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6349   -8.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
  2  8  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  1  0
  4 13  1  0
 10 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4745482

   ---

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: 363.38

Molecular Weight (Monoisotopic): 363.1444

AlogP: 2.17

#Rotatable Bonds: 6

Polar Surface Area: 117.77

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.23

CX LogP: 2.00

CX LogD: 2.00

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.55

Np Likeness Score: -1.67

References

1. Yu F,Zhu C,Xie Q,Wang Y.  (2020)  Adenosine A Receptor Antagonists for Cancer Immunotherapy.,  63  (21): [PMID:32667814] [10.1021/acs.jmedchem.0c00237]

Source

Source(1):

• Scientific Literature