8-Bromo-9H-purin-6-ylamine0.9M HCl

ID: ALA1788326

PubChem CID: 54586857

Max Phase: Preclinical

Molecular Formula: C5H5BrClN5

Molecular Weight: 214.03

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.Nc1ncnc2nc(Br)[nH]c12

Standard InChI:  InChI=1S/C5H4BrN5.ClH/c6-5-10-2-3(7)8-1-9-4(2)11-5;/h1H,(H3,7,8,9,10,11);1H

Standard InChI Key:  JUCRKYGUZGITLB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.9109   -7.9591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9074   -7.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6194   -6.7192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3349   -7.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426   -7.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6306   -8.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6341   -9.1941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1172   -6.8690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6081   -7.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1254   -8.2040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4331   -7.5264    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4161   -7.8080    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  1  6  2  0
  4  8  1  0
  8  9  2  0
  9 10  1  0
  5 10  1  0
  9 11  1  0
M  END

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: 214.03

Molecular Weight (Monoisotopic): 212.9650

AlogP: 0.70

#Rotatable Bonds: ┄

Polar Surface Area: 80.48

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.14

CX Basic pKa: 2.59

CX LogP: 0.49

CX LogD: 0.43

Aromatic Rings: 2

Heavy Atoms: 11

QED Weighted: 0.63

Np Likeness Score: -0.49

References

1. Young RC, Jones M, Milliner KJ, Rana KK, Ward JG..  (1990)  Purine derivatives as competitive inhibitors of human erythrocyte membrane phosphatidylinositol 4-kinase.,  33  (8): [PMID:2165159] [10.1021/jm00170a005]

Source

Source(1):

• Scientific Literature