| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2062934
Max Phase: Preclinical
Molecular Formula: C14H17IN4O2
Molecular Weight: 400.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@H](c1ccc(N=[N+]=[N-])c([125I])c1)[C@H]1CCCCN1
Standard InChI: InChI=1S/C14H17IN4O2/c1-21-14(20)13(12-4-2-3-7-17-12)9-5-6-11(18-19-16)10(15)8-9/h5-6,8,12-13,17H,2-4,7H2,1H3/t12-,13-/m1/s1/i15-2
Standard InChI Key: TWLFJVAENFTGAE-NOKOBQPBSA-N
Associated Targets(Human)
Dopamine transporter 10535 Activities
Associated Targets(non-human)
Dopamine transporter 6071 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: 400.22 | Molecular Weight (Monoisotopic): 400.0396 | AlogP: 3.63 | #Rotatable Bonds: 4 |
| Polar Surface Area: 87.09 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.00 | CX LogP: 3.60 | CX LogD: 1.89 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.28 | Np Likeness Score: 0.01 |
References
| 1. Lapinsky DJ, Yarravarapu N, Nolan TL, Surratt CK, Lever JR, Tomlinson M, Vaughan RA, Deutsch HM.. (2012) Evolution of a Compact Photoprobe for the Dopamine Transporter Based on (±)-threo-Methylphenidate., 3 (5): [PMID:23066448] [10.1021/ml3000098] |
Source
Source(1):