4-{2-[2-(2-Ethoxy-ethoxy)-ethoxy]-ethoxycarbonyl}-2-oxo-butyl-ammonium chloride

ID: ALA145139

PubChem CID: 49796703

Max Phase: Preclinical

Molecular Formula: C13H26ClNO6

Molecular Weight: 291.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOCCOCCOCCOC(=O)CCC(=O)CN.Cl

Standard InChI:  InChI=1S/C13H25NO6.ClH/c1-2-17-5-6-18-7-8-19-9-10-20-13(16)4-3-12(15)11-14;/h2-11,14H2,1H3;1H

Standard InChI Key:  HDEZFNOGUCRKJT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 19  0  0  0  0  0  0  0  0999 V2000
    0.3917   -1.9542    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9917   -2.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4250   -3.2042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9917   -1.9667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -4.0292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -3.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2792   -3.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5667   -2.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7042   -3.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1375   -2.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1417   -2.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9917   -3.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8542   -2.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4250   -2.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4250   -3.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5667   -3.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2792   -2.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1375   -3.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7125   -2.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8542   -3.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5667   -2.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3 10  1  0
  4  2  2  0
  5  6  2  0
  6  8  1  0
  7  2  1  0
  8  7  1  0
  9  2  1  0
 10  6  1  0
 11 15  1  0
 12 17  1  0
 13 18  1  0
 14  9  1  0
 15 19  1  0
 16 13  1  0
 17 16  1  0
 18 14  1  0
 19 12  1  0
 20 11  1  0
 21 20  1  0
M  END

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: 291.34

Molecular Weight (Monoisotopic): 291.1682

AlogP: -0.09

#Rotatable Bonds: 14

Polar Surface Area: 97.08

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.83

CX LogP: -0.63

CX LogD: -1.20

Aromatic Rings: ┄

Heavy Atoms: 20

QED Weighted: 0.35

Np Likeness Score: -0.21

References

1. Berger Y, Greppi A, Siri O, Neier R, Juillerat-Jeanneret L..  (2000)  Ethylene glycol and amino acid derivatives of 5-aminolevulinic acid as new photosensitizing precursors of protoporphyrin IX in cells.,  43  (25): [PMID:11123982] [10.1021/jm000981q]

Source

Source(1):

• Scientific Literature