| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4060985
Max Phase: Preclinical
Molecular Formula: C30H21N3O7S
Molecular Weight: 567.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(-c2ccc(C(=O)Nc3cccc4cccc(S(=O)(=O)O)c34)cc2)cc1)c1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C30H21N3O7S/c34-29(23-13-17-25(18-14-23)33(36)37)31-24-15-11-20(12-16-24)19-7-9-22(10-8-19)30(35)32-26-5-1-3-21-4-2-6-27(28(21)26)41(38,39)40/h1-18H,(H,31,34)(H,32,35)(H,38,39,40)
Standard InChI Key: XCTCVKFDAODCNM-UHFFFAOYSA-N
Associated Targets(Human)
CD40 Tchem CD40-CD40L (39 Activities)
THP-1 (11052 Activities)
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ITGB2 Tclin MAC1-CD40L (6 Activities)
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Associated Targets(non-human)
Salmonella typhimurium (15756 Activities)
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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 |
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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: 567.58 | Molecular Weight (Monoisotopic): 567.1100 | AlogP: 6.17 | #Rotatable Bonds: 7 |
| Polar Surface Area: 155.71 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: -1.78 | CX Basic pKa: | CX LogP: 5.91 | CX LogD: 3.54 |
| Aromatic Rings: 5 | Heavy Atoms: 41 | QED Weighted: 0.12 | Np Likeness Score: -1.02 |
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):