N4-Decyl-N2-(2-dimethylaminoethyl)pyrimidine-2,4-diamine

ID: ALA4073407

PubChem CID: 137640657

Max Phase: Preclinical

Molecular Formula: C18H35N5

Molecular Weight: 321.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCNc1ccnc(NCCN(C)C)n1

Standard InChI:  InChI=1S/C18H35N5/c1-4-5-6-7-8-9-10-11-13-19-17-12-14-20-18(22-17)21-15-16-23(2)3/h12,14H,4-11,13,15-16H2,1-3H3,(H2,19,20,21,22)

Standard InChI Key:  ZUMMABQMAJHRGO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 23  0  0  0  0  0  0  0  0999 V2000
   11.7059  -12.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4156  -11.8318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4169  -11.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7084  -10.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0028  -11.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0016  -11.8296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7087  -13.0565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1225  -10.6030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9990  -13.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2906  -13.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5808  -13.4618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8765  -13.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5796  -14.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1238   -9.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4153   -9.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4166   -8.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7122   -8.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7094   -7.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0051   -6.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0063   -6.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2979   -5.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2992   -4.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5907   -4.4727    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
  9 10  1  0
 11 12  1  0
 11 13  1  0
 10 11  1  0
  7  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
  8 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4073407

   ---

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: 321.51

Molecular Weight (Monoisotopic): 321.2892

AlogP: 4.00

#Rotatable Bonds: 14

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: 8.66

CX LogP: 4.28

CX LogD: 2.97

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.51

Np Likeness Score: -1.04

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