| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4875916
Max Phase: Preclinical
Molecular Formula: C22H17FN2O3
Molecular Weight: 376.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(N[C@@H](Cc1ccc2ccccc2c1)C(=O)O)c1cc2c(F)cccc2[nH]1
Standard InChI: InChI=1S/C22H17FN2O3/c23-17-6-3-7-18-16(17)12-19(24-18)21(26)25-20(22(27)28)11-13-8-9-14-4-1-2-5-15(14)10-13/h1-10,12,20,24H,11H2,(H,25,26)(H,27,28)/t20-/m0/s1
Standard InChI Key: VAWBWOQZJQZGBC-FQEVSTJZSA-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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 376.39 | Molecular Weight (Monoisotopic): 376.1223 | AlogP: 3.89 | #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: 4.10 | CX Basic pKa: | CX LogP: 3.90 | CX LogD: 0.80 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.49 | Np Likeness Score: -0.63 |
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):