SID103904209

ID: ALA1992922

PubChem CID: 49830286

Max Phase: Preclinical

Molecular Formula: C15H16N4O2

Molecular Weight: 284.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  OCC(CO)Nc1ncnc2[nH]cc(-c3ccccc3)c12

Standard InChI:  InChI=1S/C15H16N4O2/c20-7-11(8-21)19-15-13-12(10-4-2-1-3-5-10)6-16-14(13)17-9-18-15/h1-6,9,11,20-21H,7-8H2,(H2,16,17,18,19)

Standard InChI Key:  PSCJSWRVCKUMSL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8465    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4875    2.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015    2.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5494    3.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0
  2 20  1  0
  3  9  1  0
  3 12  1  0
  4  9  1  0
  4 13  2  0
  5 10  2  0
  5 13  1  0
  6 10  1  0
  6 14  1  0
  7  8  1  0
  7  9  2  0
  7 10  1  0
  8 11  1  0
  8 12  2  0
 11 15  2  0
 11 16  1  0
 14 19  1  0
 14 20  1  0
 15 17  1  0
 16 18  2  0
 17 21  2  0
 18 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1992922

   2-[(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propane-1,3-diol

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 284.32

Molecular Weight (Monoisotopic): 284.1273

AlogP: 1.39

#Rotatable Bonds: 5

Polar Surface Area: 94.06

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.29

CX Basic pKa: 6.42

CX LogP: 0.91

CX LogD: 0.87

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.57

Np Likeness Score: -0.34

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays