N-Dodecyl-N'-(2-dimethylaminoethyl)pyrimidine-4,6-diamine

ID: ALA4082410

PubChem CID: 137648134

Max Phase: Preclinical

Molecular Formula: C20H39N5

Molecular Weight: 349.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCNc1cc(NCCN(C)C)ncn1

Standard InChI:  InChI=1S/C20H39N5/c1-4-5-6-7-8-9-10-11-12-13-14-21-19-17-20(24-18-23-19)22-15-16-25(2)3/h17-18H,4-16H2,1-3H3,(H2,21,22,23,24)

Standard InChI Key:  CVKGWEAWSMDVOS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 25 25  0  0  0  0  0  0  0  0999 V2000
   14.6939  -11.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9848  -10.6785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9848   -9.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6939   -9.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3988   -9.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3988  -10.6785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2798   -9.4527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1079   -9.4527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8170   -9.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5220   -9.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2311   -9.8613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9402   -9.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2311  -10.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5707   -9.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8617   -9.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1526   -9.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4476   -9.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7385   -9.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0336   -9.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3245   -9.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6154   -9.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9063   -9.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2013   -9.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4922   -9.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7873   -9.4527    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
  3  7  1  0
  5  8  1  0
  9 10  1  0
 11 12  1  0
 11 13  1  0
 10 11  1  0
  8  9  1  0
 14 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
 22 23  1  0
 23 24  1  0
 24 25  1  0
  7 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4082410

   ---

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: 349.57

Molecular Weight (Monoisotopic): 349.3205

AlogP: 4.78

#Rotatable Bonds: 16

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: 8.77

CX LogP: 5.08

CX LogD: 3.59

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.42

Np Likeness Score: -0.62

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