decyl 6-(decylamino)-6-oxohexyl carbonate

ID: ALA204373

PubChem CID: 44410259

Max Phase: Preclinical

Molecular Formula: C27H53NO4

Molecular Weight: 455.72

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C27H53NO4/c1-3-5-7-9-11-13-15-19-23-28-26(29)22-18-17-21-25-32-27(30)31-24-20-16-14-12-10-8-6-4-2/h3-25H2,1-2H3,(H,28,29)

Standard InChI Key:  BHBRWHQBCNWIIU-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 32 31  0  0  0  0  0  0  0  0999 V2000
   -1.2985   -2.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5826   -2.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3027   -3.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0207   -3.7374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5888   -3.7446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1211   -3.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8350   -3.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5490   -3.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2630   -3.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9770   -3.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6909   -3.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8434   -2.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5574   -2.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2714   -2.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2672   -1.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5490   -0.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9819   -0.8328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951   -1.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4091   -0.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1231   -1.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8371   -0.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5510   -1.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2650   -0.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9790   -1.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6930   -0.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4070   -1.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1209   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8329   -3.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468   -3.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  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
  7  8  1  0
 13 31  1  0
 15 16  1  0
 31 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA204373

   Decyl [6-(decylamino)-6-oxohexyl] 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: 455.72

Molecular Weight (Monoisotopic): 455.3975

AlogP: 8.10

#Rotatable Bonds: 24

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: 8.83

CX LogD: 8.83

Aromatic Rings: ┄

Heavy Atoms: 32

QED Weighted: 0.12

Np Likeness Score: -0.16

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