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

ID: ALA141657

PubChem CID: 49796702

Max Phase: Preclinical

Molecular Formula: C11H22ClNO5

Molecular Weight: 247.29

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C11H21NO5.ClH/c1-2-15-5-6-16-7-8-17-11(14)4-3-10(13)9-12;/h2-9,12H2,1H3;1H

Standard InChI Key:  ACGTXBFFVRUWJX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 16  0  0  0  0  0  0  0  0999 V2000
   -2.4375    0.0708    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2250   -0.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3458   -1.1792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2250    0.0583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9208   -2.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9208   -1.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5042   -1.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2083   -0.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9375   -1.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6333   -0.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2250   -1.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0792   -0.7667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6542   -0.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3667   -1.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7917   -1.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5125   -0.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9417   -0.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542   -1.1792    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 16  1  0
 12 14  1  0
 13  9  1  0
 14 13  1  0
 15 12  1  0
 16 15  1  0
 17 11  1  0
 18 17  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: 247.29

Molecular Weight (Monoisotopic): 247.1420

AlogP: -0.11

#Rotatable Bonds: 11

Polar Surface Area: 87.85

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.83

CX LogP: -0.58

CX LogD: -1.15

Aromatic Rings: ┄

Heavy Atoms: 17

QED Weighted: 0.40

Np Likeness Score: -0.24

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