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ID: ALA3274947
Max Phase: Preclinical
Molecular Formula: C8H11BrINO2
Molecular Weight: 279.08
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Br.NCCc1cc(O)c(O)cc1[123I]
Standard InChI: InChI=1S/C8H10INO2.BrH/c9-6-4-8(12)7(11)3-5(6)1-2-10;/h3-4,11-12H,1-2,10H2;1H/i9-4;
Standard InChI Key: QKNLACLEJHHGIC-JZXKKTDRSA-N
Associated Targets(non-human)
Liver 618 Activities
Mus musculus 284745 Activities
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Kidney 1278 Activities
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Liver 8163 Activities
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Blood 1764 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 279.08 | Molecular Weight (Monoisotopic): 278.9756 | AlogP: 1.20 | #Rotatable Bonds: 2 |
| Polar Surface Area: 66.48 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.86 | CX Basic pKa: 9.86 | CX LogP: 0.82 | CX LogD: -0.34 |
| Aromatic Rings: 1 | Heavy Atoms: 12 | QED Weighted: 0.56 | Np Likeness Score: 0.69 |
References
| 1. Fowler JS, MacGregor RR, Wolf AP, Atkins HL, Ansari AN.. (1976) Radiopharmaceuticals. 16. Halogenated dopamine analogs. Synthesis and radiolabeling of 6-iododopamine and tissue distribution studies in animals., 19 (3): [PMID:1255658] [10.1021/jm00225a002] |
Source
Source(1):