| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4098397
Max Phase: Preclinical
Molecular Formula: C30H21N5O5S
Molecular Weight: 563.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(-c2ccc(C(=O)Nc3cccc4cccc(S(=O)(=O)O)c34)cc2)cc1)c1ccc2[nH]nnc2c1
Standard InChI: InChI=1S/C30H21N5O5S/c36-29(32-25-5-1-3-20-4-2-6-27(28(20)25)41(38,39)40)21-9-7-18(8-10-21)19-11-14-23(15-12-19)31-30(37)22-13-16-24-26(17-22)34-35-33-24/h1-17H,(H,31,37)(H,32,36)(H,33,34,35)(H,38,39,40)
Standard InChI Key: NWRNKESWUJPLPC-UHFFFAOYSA-N
Associated Targets(Human)
CD40 Tchem CD40-CD40L (39 Activities)
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: 563.60 | Molecular Weight (Monoisotopic): 563.1263 | AlogP: 5.53 | #Rotatable Bonds: 6 |
| Polar Surface Area: 154.14 | Molecular Species: ACID | HBA: 6 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: -1.79 | CX Basic pKa: | CX LogP: 3.93 | CX LogD: 2.84 |
| Aromatic Rings: 6 | Heavy Atoms: 41 | QED Weighted: 0.19 | Np Likeness Score: -1.22 |
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):