| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4746824
Max Phase: Preclinical
Molecular Formula: C28H28BrNO3S
Molecular Weight: 538.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(-c3ccc(Br)cc3)sc2c1
Standard InChI: InChI=1S/C28H28BrNO3S/c1-31-24-13-14-25-26(19-24)34-28(20-5-7-21(29)8-6-20)27(25)33-23-11-9-22(10-12-23)32-18-17-30-15-3-2-4-16-30/h5-14,19H,2-4,15-18H2,1H3
Standard InChI Key: KCGGNRIOHLALLJ-UHFFFAOYSA-N
Associated Targets(non-human)
Zaire ebolavirus 77 Activities
Marburgvirus 118 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: 538.51 | Molecular Weight (Monoisotopic): 537.0973 | AlogP: 8.00 | #Rotatable Bonds: 8 |
| Polar Surface Area: 30.93 | Molecular Species: BASE | HBA: 5 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 8.78 | CX LogP: 7.32 | CX LogD: 5.92 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.23 | Np Likeness Score: -0.94 |
References
| 1. Cooper L,Schafer A,Li Y,Cheng H,Medegan Fagla B,Shen Z,Nowar R,Dye K,Anantpadma M,Davey RA,Thatcher GRJ,Rong L,Xiong R. (2020) Screening and Reverse-Engineering of Estrogen Receptor Ligands as Potent Pan-Filovirus Inhibitors., 63 (19.0): [PMID:32886512] [10.1021/acs.jmedchem.0c01001] |
Source
Source(1):