ID: ALA3230507
Chembl Id: CHEMBL3230507
Cas Number: 59709-57-8
PubChem CID: 2733730
Product Number: R134076
Max Phase: Preclinical
Molecular Formula: C10H14BrNO2
Molecular Weight: 179.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Br.CC1NCCc2cc(O)c(O)cc21
Standard InChI: InChI=1S/C10H13NO2.BrH/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6;/h4-6,11-13H,2-3H2,1H3;1H
Standard InChI Key: OGMGXKJQIOUTTB-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 |
|---|
| Molecular Weight: 179.22 | Molecular Weight (Monoisotopic): 179.0946 | AlogP: 1.30 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 52.49 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.52 | CX Basic pKa: 8.49 | CX LogP: 1.07 | CX LogD: 0.15 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.53 | Np Likeness Score: 1.75 |
| 1. Rodger IW, Hersom AS, Waigh RD.. (1979) Actions of two dopamine derivatives at adreno- and cholinoceptors., 22 (1): [PMID:423175] [10.1021/jm00187a027] |
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