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Compounds
ALA355518

2-Carboxy-1,1-dimethyl-piperidinium chloride

ID: ALA355518

Cas Number: 62581-20-8

PubChem CID: 44382079

Max Phase: Preclinical

Molecular Formula: C8H16ClNO2

Molecular Weight: 158.22

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: C[N+]1(C)CCCCC1C(=O)O.[Cl-]

Standard InChI: InChI=1S/C8H15NO2.ClH/c1-9(2)6-4-3-5-7(9)8(10)11;/h7H,3-6H2,1-2H3;1H

Standard InChI Key: MTHUYCKWLYBVJP-UHFFFAOYSA-N

Molfile:

     RDKit          2D

 12 11  0  0  0  0  0  0  0  0999 V2000
    3.3667   -9.0875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4417   -8.8125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2042   -8.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667   -8.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7375   -8.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667   -9.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2917   -9.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4417   -9.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3208   -8.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2042   -7.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3208   -7.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4417   -7.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  4  3  1  0
  5  4  2  0
  6  4  1  0
  7  2  1  0
  8  2  1  0
  9  2  1  0
 10  3  1  0
 11  9  1  0
 12 11  1  0
 10 12  1  0
M  CHG  2   1  -1   2   1
M  END

Associated Targets(non-human)

Slc25a20 Carnitine/acylcarnitine translocase (26 Activities)

Discover Target: Slc25a20

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 158.22	Molecular Weight (Monoisotopic): 158.1176	AlogP: 0.70	#Rotatable Bonds: 1
Polar Surface Area: 37.30	Molecular Species: ACID	HBA: 1	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 3	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 2.39	CX Basic pKa: ┄	CX LogP: -3.43	CX LogD: -2.66
Aromatic Rings: ┄	Heavy Atoms: 11	QED Weighted: 0.57	Np Likeness Score: 1.70

References

1. Woster PM, Murray WJ.. (1986) Synthesis and biological evaluation of cyclic analogues of 1-carnitine as potential agents in the treatment of myocardial ischemia., 29 (5): [PMID:3084787] [10.1021/jm00155a045]

Source

Source(1):

Scientific Literature

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