3-(6-Amino-purin-9-yl)-undecan-2-ol

ID: ALA132108

PubChem CID: 10335266

Max Phase: Preclinical

Molecular Formula: C16H27N5O

Molecular Weight: 305.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCC(C(C)O)n1cnc2c(N)ncnc21

Standard InChI:  InChI=1S/C16H27N5O/c1-3-4-5-6-7-8-9-13(12(2)22)21-11-20-14-15(17)18-10-19-16(14)21/h10-13,22H,3-9H2,1-2H3,(H2,17,18,19)

Standard InChI Key:  MFFHYWGQFAGVAQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.3042   -6.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167   -5.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -4.9167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7792   -5.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8042   -4.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7917   -6.4167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5542   -7.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0875   -5.1667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0792   -5.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3667   -7.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8042   -3.9375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6250   -7.9875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0042   -7.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9167   -6.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2667   -8.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1292  -11.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6792  -11.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4167  -10.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7167   -9.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9667   -9.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3792  -12.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  2  0
  4  5  2  0
  5  1  1  0
  6  3  1  0
  7  2  1  0
  1  8  1  0
  9 10  1  0
 10  7  2  0
 11  8  1  0
 12  6  1  0
 11 13  1  0
 14  8  1  0
 15 11  1  0
 16 14  1  0
 17 18  1  0
 18 19  1  0
 19 21  1  0
 20 16  1  0
 21 20  1  0
 22 17  1  0
  3  4  1  0
  9  6  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA132108

   3-(6-Aminopurin-9-yl)undecan-2-ol

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: 305.43

Molecular Weight (Monoisotopic): 305.2216

AlogP: 3.08

#Rotatable Bonds: 9

Polar Surface Area: 89.85

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.70

CX LogP: 3.03

CX LogD: 3.03

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.69

Np Likeness Score: 0.00

References

1. Zhao YZ, van Breemen RB, Nikolic D, Huang CR, Woodbury CP, Schilling A, Venton DL..  (1997)  Screening solution-phase combinatorial libraries using pulsed ultrafiltration/electrospray mass spectrometry.,  40  (25): [PMID:9406591] [10.1021/jm960729b]

Source

Source(1):

• Scientific Literature