| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4745844
Max Phase: Preclinical
Molecular Formula: C28H32N2O
Molecular Weight: 412.58
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC/C(=C(/c1ccc(N)cc1)c1ccc(OCCN2CCCC2)cc1)c1ccccc1
Standard InChI: InChI=1S/C28H32N2O/c1-2-27(22-8-4-3-5-9-22)28(23-10-14-25(29)15-11-23)24-12-16-26(17-13-24)31-21-20-30-18-6-7-19-30/h3-5,8-17H,2,6-7,18-21,29H2,1H3/b28-27+
Standard InChI Key: BHODRSKPPDCNNF-BYYHNAKLSA-N
Associated Targets(non-human)
Marburgvirus 118 Activities
Zaire ebolavirus 77 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 412.58 | Molecular Weight (Monoisotopic): 412.2515 | AlogP: 6.11 | #Rotatable Bonds: 8 |
| Polar Surface Area: 38.49 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.96 | CX LogP: 5.93 | CX LogD: 4.37 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.36 | Np Likeness Score: -0.55 |
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):