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ID: ALA4869829
Max Phase: Preclinical
Molecular Formula: C18H15IN2O4
Molecular Weight: 450.23
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(N[C@@H](Cc1ccc(O)c(I)c1)C(=O)O)c1cc2ccccc2[nH]1
Standard InChI: InChI=1S/C18H15IN2O4/c19-12-7-10(5-6-16(12)22)8-15(18(24)25)21-17(23)14-9-11-3-1-2-4-13(11)20-14/h1-7,9,15,20,22H,8H2,(H,21,23)(H,24,25)/t15-/m0/s1
Standard InChI Key: AIESTZXBULBROJ-HNNXBMFYSA-N
Associated Targets(Human)
IL2 Tchem Interleukin-2 (144 Activities)
ALB Tchem Serum albumin (2651 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 450.23 | Molecular Weight (Monoisotopic): 450.0077 | AlogP: 2.90 | #Rotatable Bonds: 5 |
| Polar Surface Area: 102.42 | Molecular Species: ACID | HBA: 3 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.05 | CX Basic pKa: | CX LogP: 3.39 | CX LogD: -0.12 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.45 | Np Likeness Score: -0.24 |
References
| 1. Gironda-Martínez A, Gorre ÉMD, Prati L, Gosalbes JF, Dakhel S, Cazzamalli S, Samain F, Donckele EJ, Neri D.. (2021) Identification and Validation of New Interleukin-2 Ligands Using DNA-Encoded Libraries., 64 (23.0): [PMID:34821503] [10.1021/acs.jmedchem.1c01693] |
Source
Source(1):