| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4879282
Max Phase: Preclinical
Molecular Formula: C19H17FN2O4
Molecular Weight: 356.35
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(C[C@H](NC(=O)c2cc3c(F)cccc3[nH]2)C(=O)O)cc1
Standard InChI: InChI=1S/C19H17FN2O4/c1-26-12-7-5-11(6-8-12)9-17(19(24)25)22-18(23)16-10-13-14(20)3-2-4-15(13)21-16/h2-8,10,17,21H,9H2,1H3,(H,22,23)(H,24,25)/t17-/m0/s1
Standard InChI Key: OBCYWNASNKEVGW-KRWDZBQOSA-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 |
|---|
Properties
| Molecular Weight: 356.35 | Molecular Weight (Monoisotopic): 356.1172 | AlogP: 2.74 | #Rotatable Bonds: 6 |
| Polar Surface Area: 91.42 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.80 | CX Basic pKa: | CX LogP: 2.75 | CX LogD: -0.51 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.63 | Np Likeness Score: -0.71 |
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):