ID: ALA62608
Chembl Id: CHEMBL62608
PubChem CID: 14760409
Max Phase: Preclinical
Molecular Formula: C16H19N3O6
Molecular Weight: 349.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)C1C(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC2CCC1N2C
Standard InChI: InChI=1S/C16H19N3O6/c1-17-9-4-6-13(17)15(16(20)25-2)12(7-9)11-5-3-10(18(21)22)8-14(11)19(23)24/h3,5,8-9,12-13,15H,4,6-7H2,1-2H3
Standard InChI Key: KHZYUUJRRGZBGU-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 349.34 | Molecular Weight (Monoisotopic): 349.1274 | AlogP: 2.24 | #Rotatable Bonds: 4 |
| Polar Surface Area: 115.82 | Molecular Species: NEUTRAL | HBA: 7 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.32 | CX LogP: 2.39 | CX LogD: 1.42 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.46 | Np Likeness Score: -0.08 |
| 1. Kline RH, Wright J, Fox KM, Eldefrawi ME.. (1990) Synthesis of 3-arylecgonine analogues as inhibitors of cocaine binding and dopamine uptake., 33 (7): [PMID:2362282] [10.1021/jm00169a036] |
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