ID: ALA2074746
Chembl Id: CHEMBL2074746
Cas Number: 85331-42-6
PubChem CID: 70693161
Max Phase: Preclinical
Molecular Formula: C8H18ClNO2
Molecular Weight: 160.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[N+](C)(C)CCCCC(=O)O.[Cl-]
Standard InChI: InChI=1S/C8H17NO2.ClH/c1-9(2,3)7-5-4-6-8(10)11;/h4-7H2,1-3H3;1H
Standard InChI Key: STKSGQDPTZXSOU-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 160.24 | Molecular Weight (Monoisotopic): 160.1332 | AlogP: 0.95 | #Rotatable Bonds: 5 |
| 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: 4.56 | CX Basic pKa: | CX LogP: -3.52 | CX LogD: -2.75 |
| Aromatic Rings: 0 | Heavy Atoms: 11 | QED Weighted: 0.48 | Np Likeness Score: 1.03 |
| 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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