4-(2-Methoxy-ethoxycarbonyl)-2-oxo-butyl-ammonium chloride

ID: ALA142977

Cas Number: 321837-75-6

PubChem CID: 42601890

Max Phase: Preclinical

Molecular Formula: C8H16ClNO4

Molecular Weight: 189.21

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C8H15NO4.ClH/c1-12-4-5-13-8(11)3-2-7(10)6-9;/h2-6,9H2,1H3;1H

Standard InChI Key:  IXKYKGMDWDAILY-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 12  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
    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
  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 13  1  0
 12  9  1  0
 13 12  1  0
 14 11  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: 189.21

Molecular Weight (Monoisotopic): 189.1001

AlogP: -0.52

#Rotatable Bonds: 7

Polar Surface Area: 78.62

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.83

CX LogP: -0.89

CX LogD: -1.46

Aromatic Rings: ┄

Heavy Atoms: 13

QED Weighted: 0.43

Np Likeness Score: -0.07

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