(9H-Purin-6-yl)-pyridin-2-ylmethyl-amine

ID: ALA365356

Cas Number: 16370-59-5

PubChem CID: 2155046

Max Phase: Preclinical

Molecular Formula: C11H10N6

Molecular Weight: 226.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(CNc2[nH]cnc3ncnc2-3)nc1

Standard InChI:  InChI=1S/C11H10N6/c1-2-4-12-8(3-1)5-13-10-9-11(15-6-14-9)17-7-16-10/h1-4,6-7H,5H2,(H2,13,14,15,16,17)

Standard InChI Key:  HZXVLXGTEHXACU-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
    4.2375    0.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2375    1.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4542    0.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -0.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4542    1.4708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    1.6333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6667    0.3958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9667    0.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -0.8417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6667    1.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0917   -1.2542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6667   -1.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3792   -0.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8042   -0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3750   -0.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8042   -0.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0875    0.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  1  1  0
  4  1  2  0
  5  2  2  0
  6  2  1  0
  7  4  1  0
  8  3  2  0
  9  4  1  0
 10  7  1  0
 11 13  2  0
 12  9  1  0
 13 12  1  0
 14 11  1  0
 15 13  1  0
 16 17  1  0
 17 15  2  0
  8  5  1  0
  6 10  2  0
 16 14  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA365356

   (9H-Purin-6-yl)-pyridin-2-ylmethyl-amine

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: 226.24

Molecular Weight (Monoisotopic): 226.0967

AlogP: 1.31

#Rotatable Bonds: 3

Polar Surface Area: 79.38

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.11

CX Basic pKa: 3.86

CX LogP: 0.17

CX LogD: -0.67

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.70

Np Likeness Score: -1.57

References

1. Toledo-Sherman L, Deretey E, Slon-Usakiewicz JJ, Ng W, Dai JR, Foster JE, Redden PR, Uger MD, Liao LC, Pasternak A, Reid N..  (2005)  Frontal affinity chromatography with MS detection of EphB2 tyrosine kinase receptor. 2. Identification of small-molecule inhibitors via coupling with virtual screening.,  48  (9): [PMID:15857128] [10.1021/jm0492204]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays