| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4082862
Max Phase: Preclinical
Molecular Formula: C24H17N3O7S
Molecular Weight: 491.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(C(=O)Nc2cccc3cccc(S(=O)(=O)O)c23)cc1)c1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C24H17N3O7S/c28-23(17-9-13-19(14-10-17)27(30)31)25-18-11-7-16(8-12-18)24(29)26-20-5-1-3-15-4-2-6-21(22(15)20)35(32,33)34/h1-14H,(H,25,28)(H,26,29)(H,32,33,34)
Standard InChI Key: HFIJCWCLEQOFQY-UHFFFAOYSA-N
Associated Targets(Human)
CD40 Tchem CD40-CD40L (39 Activities)
ITGB2 Tclin MAC1-CD40L (6 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 491.48 | Molecular Weight (Monoisotopic): 491.0787 | AlogP: 4.50 | #Rotatable Bonds: 6 |
| Polar Surface Area: 155.71 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: -1.92 | CX Basic pKa: | CX LogP: 4.27 | CX LogD: 1.89 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.20 | Np Likeness Score: -1.15 |
References
| 1. Chen J, Song Y, Bojadzic D, Tamayo-Garcia A, Landin AM, Blomberg BB, Buchwald P.. (2017) Small-Molecule Inhibitors of the CD40-CD40L Costimulatory Protein-Protein Interaction., 60 (21): [PMID:29024591] [10.1021/acs.jmedchem.7b01154] |
Source
Source(1):