ID: ALA3277288
Chembl Id: CHEMBL3277288
PubChem CID: 12438641
Max Phase: Preclinical
Molecular Formula: C21H25IN2O4
Molecular Weight: 496.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)c1cc(NC(=O)c2cccc([125I])c2)ccc1OCC(O)CNC(C)C
Standard InChI: InChI=1S/C21H25IN2O4/c1-13(2)23-11-18(26)12-28-20-8-7-17(10-19(20)14(3)25)24-21(27)15-5-4-6-16(22)9-15/h4-10,13,18,23,26H,11-12H2,1-3H3,(H,24,27)/i22-2
Standard InChI Key: INNWGBHHCCXSGM-ONBQKKEBSA-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: 496.35 | Molecular Weight (Monoisotopic): 496.0859 | AlogP: 3.48 | #Rotatable Bonds: 9 |
| Polar Surface Area: 87.66 | Molecular Species: BASE | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.57 | CX LogP: 3.17 | CX LogD: 1.04 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.37 | Np Likeness Score: -1.30 |
| 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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