N2-(2-Dimethylaminoethyl)-N4-octyl-6-methylpyrimidine-2,4-diamine

ID: ALA4090457

PubChem CID: 137644023

Max Phase: Preclinical

Molecular Formula: C17H33N5

Molecular Weight: 307.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCNc1cc(C)nc(NCCN(C)C)n1

Standard InChI:  InChI=1S/C17H33N5/c1-5-6-7-8-9-10-11-18-16-14-15(2)20-17(21-16)19-12-13-22(3)4/h14H,5-13H2,1-4H3,(H2,18,19,20,21)

Standard InChI Key:  KXSDQUGMAMOWPL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 22  0  0  0  0  0  0  0  0999 V2000
    8.5119   -6.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2243   -6.4949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2270   -5.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5214   -5.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8130   -5.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8062   -6.4872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5092   -7.7189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9354   -5.2750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1073   -5.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2148   -8.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2080   -8.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9137   -9.3609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9110  -10.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6262   -8.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6359   -5.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3458   -5.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0474   -5.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7573   -5.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4589   -5.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1688   -5.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8723   -5.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5841   -5.3260    0.0000 C   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
  1  6  2  0
  1  7  1  0
  3  8  1  0
  5  9  1  0
 10 11  1  0
 12 13  1  0
 12 14  1  0
 11 12  1  0
  7 10  1  0
  8 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4090457

   ---

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: 307.49

Molecular Weight (Monoisotopic): 307.2736

AlogP: 3.53

#Rotatable Bonds: 12

Polar Surface Area: 53.08

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.68

CX LogP: 3.52

CX LogD: 2.12

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.58

Np Likeness Score: -1.25

References

1. Odell LR, Abdel-Hamid MK, Hill TA, Chau N, Young KA, Deane FM, Sakoff JA, Andersson S, Daniel JA, Robinson PJ, McCluskey A..  (2017)  Pyrimidine-Based Inhibitors of Dynamin I GTPase Activity: Competitive Inhibition at the Pleckstrin Homology Domain.,  60  (1): [PMID:27997171] [10.1021/acs.jmedchem.6b01422]

Source

Source(1):

• Scientific Literature