ID: ALA3230508
Chembl Id: CHEMBL3230508
PubChem CID: 12207273
Max Phase: Preclinical
Molecular Formula: C11H16BrNO2
Molecular Weight: 193.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Br.CC1(C)NCCc2cc(O)c(O)cc21
Standard InChI: InChI=1S/C11H15NO2.BrH/c1-11(2)8-6-10(14)9(13)5-7(8)3-4-12-11;/h5-6,12-14H,3-4H2,1-2H3;1H
Standard InChI Key: SUXMZSNGMKAISM-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 |
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| Molecular Weight: 193.25 | Molecular Weight (Monoisotopic): 193.1103 | AlogP: 1.48 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 52.49 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.54 | CX Basic pKa: 8.56 | CX LogP: 1.32 | CX LogD: 0.35 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.55 | 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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