ID: ALA2074799
Chembl Id: CHEMBL2074799
PubChem CID: 70697256
Max Phase: Preclinical
Molecular Formula: C12H26ClNO2
Molecular Weight: 216.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC[N+](C)(CC)CCCCCCC(=O)O.[Cl-]
Standard InChI: InChI=1S/C12H25NO2.ClH/c1-4-13(3,5-2)11-9-7-6-8-10-12(14)15;/h4-11H2,1-3H3;1H
Standard InChI Key: PHPKVHKUHSBOGK-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 216.34 | Molecular Weight (Monoisotopic): 216.1958 | AlogP: 2.51 | #Rotatable Bonds: 9 |
| Polar Surface Area: 37.30 | Molecular Species: ACID | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.37 | CX Basic pKa: | CX LogP: -1.92 | CX LogD: -1.15 |
| Aromatic Rings: 0 | Heavy Atoms: 15 | QED Weighted: 0.47 | Np Likeness Score: 0.64 |
| 1. Enomoto A, Wempe MF, Tsuchida H, Shin HJ, Cha SH, Anzai N, Goto A, Sakamoto A, Niwa T, Kanai Y, Anders MW, Endou H.. (2002) Molecular identification of a novel carnitine transporter specific to human testis. Insights into the mechanism of carnitine recognition., 277 (1): [PMID:12089149] [10.1074/jbc.m203883200] |
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