| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4441033
Max Phase: Preclinical
Molecular Formula: C30H26ClN5O4
Molecular Weight: 556.02
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(CN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]2Cc2ccccn2)ccc1C(=O)Nc1ccc(C)cn1
Standard InChI: InChI=1S/C30H26ClN5O4/c1-18-6-11-27(33-16-18)35-28(37)23-9-7-19(13-26(23)40-2)17-36-25(15-21-5-3-4-12-32-21)29(38)34-24-14-20(31)8-10-22(24)30(36)39/h3-14,16,25H,15,17H2,1-2H3,(H,34,38)(H,33,35,37)/t25-/m1/s1
Standard InChI Key: DEXMPVQPCRRCQL-RUZDIDTESA-N
Associated Targets(non-human)
Toxin B 126 Activities
Toxin A 45 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 556.02 | Molecular Weight (Monoisotopic): 555.1673 | AlogP: 4.91 | #Rotatable Bonds: 7 |
| Polar Surface Area: 113.52 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.24 | CX Basic pKa: 4.54 | CX LogP: 5.05 | CX LogD: 5.05 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.34 | Np Likeness Score: -1.33 |
References
| 1. Letourneau JJ, Stroke IL, Hilbert DW, Cole AG, Sturzenbecker LJ, Marinelli BA, Quintero JG, Sabalski J, Li Y, Ma L, Pechik I, Stein PD, Webb ML.. (2018) Synthesis and SAR studies of novel benzodiazepinedione-based inhibitors of Clostridium difficile (C. difficile) toxin B (TcdB)., 28 (23-24): [PMID:30392779] [10.1016/j.bmcl.2018.10.047] |
Source
Source(1):