N*8*-Benzyl-9H-purine-6,8-diamine hydrochloride

ID: ALA555400

PubChem CID: 45260573

Max Phase: Preclinical

Molecular Formula: C12H13ClN6

Molecular Weight: 240.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.Nc1[nH]cnc2nc(NCc3ccccc3)nc1-2

Standard InChI:  InChI=1S/C12H12N6.ClH/c13-10-9-11(16-7-15-10)18-12(17-9)14-6-8-4-2-1-3-5-8;/h1-5,7H,6H2,(H4,13,14,15,16,17,18);1H

Standard InChI Key:  WWBWFJIKIQOWEP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   11.8214    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
    4.0872    0.0382    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
    4.8208    1.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3215    1.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0567    2.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0864    0.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5863    0.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5566    2.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3214    1.4020    0.0000 C   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  2  0
  9 10  1  0
  6 11  1  0
  7 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 15 18  2  0
 17 19  2  0
 18 19  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: 240.27

Molecular Weight (Monoisotopic): 240.1123

AlogP: 1.50

#Rotatable Bonds: 3

Polar Surface Area: 92.51

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.99

CX Basic pKa: 0.81

CX LogP: 1.15

CX LogD: 0.29

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.64

Np Likeness Score: -1.13

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