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

ID: ALA4073116

PubChem CID: 137640341

Max Phase: Preclinical

Molecular Formula: C19H36N4

Molecular Weight: 320.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCNc1nc(C)cc(N(C)C)n1

Standard InChI:  InChI=1S/C19H36N4/c1-5-6-7-8-9-10-11-12-13-14-15-20-19-21-17(2)16-18(22-19)23(3)4/h16H,5-15H2,1-4H3,(H,20,21,22)

Standard InChI Key:  AFQMOKGVILAWQH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 23  0  0  0  0  0  0  0  0999 V2000
   11.7984   -6.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5005   -6.5555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4827   -5.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7710   -5.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0690   -5.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0826   -6.5811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8121   -7.7917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1847   -5.3192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3532   -5.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1141   -8.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278   -9.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4257   -9.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4394  -10.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7415  -10.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7552  -11.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0572  -11.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0709  -12.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3688  -13.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3825  -13.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6846  -14.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6982  -15.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9005   -5.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1702   -4.5022    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
 11 12  1  0
 12 13  1  0
 13 14  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
  7 10  1  0
  8 22  1  0
  8 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4073116

   ---

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: 320.53

Molecular Weight (Monoisotopic): 320.2940

AlogP: 5.18

#Rotatable Bonds: 13

Polar Surface Area: 41.05

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.90

CX LogP: 5.92

CX LogD: 5.31

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.51

Np Likeness Score: -1.02

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