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ID: ALA4874500
Max Phase: Preclinical
Molecular Formula: C18H14FIN2O3
Molecular Weight: 452.22
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(N[C@@H](Cc1cccc(I)c1)C(=O)O)c1cc2c(F)cccc2[nH]1
Standard InChI: InChI=1S/C18H14FIN2O3/c19-13-5-2-6-14-12(13)9-15(21-14)17(23)22-16(18(24)25)8-10-3-1-4-11(20)7-10/h1-7,9,16,21H,8H2,(H,22,23)(H,24,25)/t16-/m0/s1
Standard InChI Key: PJDGSNBMPJAAHI-INIZCTEOSA-N
Associated Targets(Human)
IL2 Tchem Interleukin-2 (144 Activities)
ALB Tchem Serum albumin (2651 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 452.22 | Molecular Weight (Monoisotopic): 452.0033 | AlogP: 3.34 | #Rotatable Bonds: 5 |
| Polar Surface Area: 82.19 | Molecular Species: ACID | HBA: 2 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.26 | CX Basic pKa: | CX LogP: 3.84 | CX LogD: 0.41 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.52 | Np Likeness Score: -1.00 |
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):