| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2074850
Max Phase: Preclinical
Molecular Formula: C12H22N3+
Molecular Weight: 208.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(CCC[N+]23CCC(CC2)CC3)N=N1
Standard InChI: InChI=1S/C12H22N3/c1-12(13-14-12)6-2-7-15-8-3-11(4-9-15)5-10-15/h11H,2-10H2,1H3/q+1
Standard InChI Key: LDFVPBSJIZUVCN-UHFFFAOYSA-N
Associated Targets(Human)
Solute carrier family 22 member 1 646 Activities
Associated Targets(non-human)
Solute carrier family 22 member 1 176 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Properties
| Molecular Weight: 208.33 | Molecular Weight (Monoisotopic): 208.1808 | AlogP: 2.58 | #Rotatable Bonds: 4 |
| Polar Surface Area: 24.72 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -2.53 | CX LogD: -2.53 |
| Aromatic Rings: 0 | Heavy Atoms: 15 | QED Weighted: 0.63 | Np Likeness Score: 0.54 |
References
| 1. van Montfoort JE, Müller M, Groothuis GM, Meijer DK, Koepsell H, Meier PJ.. (2001) Comparison of "type I" and "type II" organic cation transport by organic cation transporters and organic anion-transporting polypeptides., 298 (1): [PMID:11408531] |
Source
Source(1):