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ID: ALA4090673
Max Phase: Preclinical
Molecular Formula: C31H21N3O6
Molecular Weight: 531.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(-c2ccc(C(=O)Nc3ccc(C(=O)O)c4ccccc34)cc2)cc1)c1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C31H21N3O6/c35-29(22-11-15-24(16-12-22)34(39)40)32-23-13-9-20(10-14-23)19-5-7-21(8-6-19)30(36)33-28-18-17-27(31(37)38)25-3-1-2-4-26(25)28/h1-18H,(H,32,35)(H,33,36)(H,37,38)
Standard InChI Key: LZHHABGKCSZVBE-UHFFFAOYSA-N
Associated Targets(Human)
CD40 Tchem CD40-CD40L (39 Activities)
THP-1 (11052 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ITGB2 Tclin MAC1-CD40L (6 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: 531.52 | Molecular Weight (Monoisotopic): 531.1430 | AlogP: 6.62 | #Rotatable Bonds: 7 |
| Polar Surface Area: 138.64 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.72 | CX Basic pKa: | CX LogP: 6.39 | CX LogD: 3.09 |
| Aromatic Rings: 5 | Heavy Atoms: 40 | QED Weighted: 0.16 | Np Likeness Score: -0.99 |
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):