6-(decylamino)-6-oxohexyl octyl carbonate

ID: ALA382032

PubChem CID: 44410258

Max Phase: Preclinical

Molecular Formula: C25H49NO4

Molecular Weight: 427.67

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCNC(=O)CCCCCOC(=O)OCCCCCCCC

Standard InChI:  InChI=1S/C25H49NO4/c1-3-5-7-9-11-12-13-17-21-26-24(27)20-16-15-19-23-30-25(28)29-22-18-14-10-8-6-4-2/h3-23H2,1-2H3,(H,26,27)

Standard InChI Key:  XQAYHZTZLHEYPQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 30 29  0  0  0  0  0  0  0  0999 V2000
   -1.6827    1.5365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9667    1.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868    0.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4049    0.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9730    0.2928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2630    0.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4509    0.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1649    0.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8789    0.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3068    0.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0208    0.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7348    0.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2547    1.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4592    1.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1732    1.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8872    1.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8831    2.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1649    3.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977    3.2047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3110    2.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0250    3.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7390    2.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4530    3.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1670    2.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8809    3.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5949    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3089    3.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0229    2.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7368    3.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0
 15 16  1  0
 16 17  1  0
  8  9  1  0
 17 18  1  0
  3  5  1  0
 18 19  2  0
  9 10  1  0
 18 20  1  0
  1  3  1  0
 20 21  1  0
 10 11  1  0
 21 22  1  0
  5  6  1  0
 22 23  1  0
 11 12  1  0
 23 24  1  0
  1  2  1  0
 24 25  1  0
 12 13  1  0
 25 26  1  0
  6  7  1  0
 26 27  1  0
  2 14  1  0
 27 28  1  0
  3  4  2  0
 28 29  1  0
 14 15  1  0
 29 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA382032

   [6-(Decylamino)-6-oxohexyl] octyl carbonate

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: 427.67

Molecular Weight (Monoisotopic): 427.3662

AlogP: 7.32

#Rotatable Bonds: 22

Polar Surface Area: 64.63

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 7.94

CX LogD: 7.94

Aromatic Rings: ┄

Heavy Atoms: 30

QED Weighted: 0.15

Np Likeness Score: -0.17

References

1. Klimentová J, Hrabálek A, Vávrová K, Holas T, Kroutil A..  (2006)  Synthesis and transdermal penetration-enhancing activity of carbonic and carbamic acid esters--comparison with transkarbam 12.,  16  (7): [PMID:16446088] [10.1016/j.bmcl.2005.12.086]

Source

Source(1):

• Scientific Literature