ID: ALA3277290
Chembl Id: CHEMBL3277290
PubChem CID: 12438640
Max Phase: Preclinical
Molecular Formula: C19H23IN2O3
Molecular Weight: 454.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)NCC(O)COc1ccc(NC(=O)c2cccc([125I])c2)cc1
Standard InChI: InChI=1S/C19H23IN2O3/c1-13(2)21-11-17(23)12-25-18-8-6-16(7-9-18)22-19(24)14-4-3-5-15(20)10-14/h3-10,13,17,21,23H,11-12H2,1-2H3,(H,22,24)/i20-2
Standard InChI Key: IPFASUJHDPUSAO-STTHPYEQSA-N
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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: 454.31 | Molecular Weight (Monoisotopic): 454.0753 | AlogP: 3.28 | #Rotatable Bonds: 8 |
| Polar Surface Area: 70.59 | Molecular Species: BASE | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.67 | CX LogP: 3.62 | CX LogD: 1.39 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.54 | Np Likeness Score: -1.39 |
| 1. Hanson RN, Holman BL, Davis MA.. (1978) Synthesis and biologic distribution of radioiodinated beta-adrenergic antagonists., 21 (8): [PMID:29126] [10.1021/jm00206a025] |
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