| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4515387
Max Phase: Preclinical
Molecular Formula: C26H28N2O3
Molecular Weight: 416.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCC#Cc1ccc(C[C@@H](NC(=O)CCn2c(C)cc3ccccc32)C(=O)O)cc1
Standard InChI: InChI=1S/C26H28N2O3/c1-3-4-5-8-20-11-13-21(14-12-20)18-23(26(30)31)27-25(29)15-16-28-19(2)17-22-9-6-7-10-24(22)28/h6-7,9-14,17,23H,3-4,15-16,18H2,1-2H3,(H,27,29)(H,30,31)/t23-/m1/s1
Standard InChI Key: WSSGSQIUQXAMLX-HSZRJFAPSA-N
Associated Targets(Human)
IL2 Tchem Interleukin-2 (144 Activities)
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: 416.52 | Molecular Weight (Monoisotopic): 416.2100 | AlogP: 4.30 | #Rotatable Bonds: 8 |
| Polar Surface Area: 71.33 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.81 | CX Basic pKa: | CX LogP: 5.21 | CX LogD: 1.95 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.54 | Np Likeness Score: -0.72 |
References
| 1. Franzini RM, Randolph C.. (2016) Chemical Space of DNA-Encoded Libraries., 59 (14): [PMID:26914744] [10.1021/acs.jmedchem.5b01874] |
Source
Source(1):