SID85272460

ID: ALA1736394

PubChem CID: 44246618

Max Phase: Preclinical

Molecular Formula: C14H12N4O3

Molecular Weight: 284.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)Cn1cnc2c(OCc3ccccc3)ncnc21

Standard InChI:  InChI=1S/C14H12N4O3/c19-11(20)6-18-9-17-12-13(18)15-8-16-14(12)21-7-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,19,20)

Standard InChI Key:  NLZLQIRQXXJHJQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.8932    1.6586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9228   -2.3996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2199   -1.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6059   -0.6588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6059    0.6760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8932   -0.8164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6076    0.4211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1787    0.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1787   -0.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8932    0.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0908    0.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8609   -1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6076   -0.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6678   -1.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1787    2.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1787    2.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5358    3.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8932    3.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5358    4.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8932    4.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1787    4.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0
  1 15  1  0
  2 14  2  0
  3 14  1  0
  4  9  1  0
  4 11  1  0
  4 12  1  0
  5  8  1  0
  5 11  2  0
  6  9  2  0
  6 13  1  0
  7 10  1  0
  7 13  2  0
  8  9  1  0
  8 10  2  0
 12 14  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 17 19  1  0
 18 20  2  0
 19 21  2  0
 20 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1736394

   (6-(Benzyloxy)purin-9-yl)acetic acid

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: 284.27

Molecular Weight (Monoisotopic): 284.0909

AlogP: 1.49

#Rotatable Bonds: 5

Polar Surface Area: 90.13

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.44

CX Basic pKa: 2.47

CX LogP: 1.19

CX LogD: -1.86

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.76

Np Likeness Score: -0.96

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays