ID: ALA1927029
Chembl Id: CHEMBL1927029
Cas Number: 57116-37-7
PubChem CID: 12262509
Max Phase: Preclinical
Molecular Formula: C13H21NO2
Molecular Weight: 223.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCc1cc(OC)c(C[C@@H](C)N)cc1OC
Standard InChI: InChI=1S/C13H21NO2/c1-5-10-7-13(16-4)11(6-9(2)14)8-12(10)15-3/h7-9H,5-6,14H2,1-4H3/t9-/m1/s1
Standard InChI Key: HXJKWPGVENNMCC-SECBINFHSA-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 |
|---|
| Molecular Weight: 223.32 | Molecular Weight (Monoisotopic): 223.1572 | AlogP: 2.16 | #Rotatable Bonds: 5 |
| Polar Surface Area: 44.48 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.93 | CX LogP: 2.45 | CX LogD: 0.03 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.83 | Np Likeness Score: 0.04 |
| 1. Lewin AH, Miller GM, Gilmour B.. (2011) Trace amine-associated receptor 1 is a stereoselective binding site for compounds in the amphetamine class., 19 (23): [PMID:22037049] [10.1016/j.bmc.2011.10.007] |
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