9H-Purine-6,8-diamine

ID: ALA554989

PubChem CID: 45264504

Max Phase: Preclinical

Molecular Formula: C5H8Cl2N6

Molecular Weight: 150.14

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.Cl.Nc1nc2[nH]cnc(N)c-2n1

Standard InChI:  InChI=1S/C5H6N6.2ClH/c6-3-2-4(9-1-8-3)11-5(7)10-2;;/h1H,(H5,6,7,8,9,10,11);2*1H

Standard InChI Key:  RLDHAURDRDYWSA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 12  0  0  0  0  0  0  0  0999 V2000
    6.5896    0.7504    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7889    0.0269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9991    2.7132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0896    0.7504    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  4  2  0
  3  4  1  0
  3  5  1  0
  2  6  1  0
  5  6  2  0
  3  7  2  0
  4  8  1  0
  7  9  1  0
  8 10  1  0
  9 10  2  0
  6 11  1  0
  7 12  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: 150.14

Molecular Weight (Monoisotopic): 150.0654

AlogP: -0.53

#Rotatable Bonds: ┄

Polar Surface Area: 106.50

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.55

CX Basic pKa: 4.47

CX LogP: -0.68

CX LogD: -0.68

Aromatic Rings: ┄

Heavy Atoms: 11

QED Weighted: 0.47

Np Likeness Score: -0.51

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