| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4550024
Max Phase: Preclinical
Molecular Formula: C23H23N5O4S
Molecular Weight: 465.54
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCC(=O)NNC(/C=C/c1cccc(O)c1)=C1/S/C(=N\c2ccc(C)cc2[N+](=O)[O-])N=C1C
Standard InChI: InChI=1S/C23H23N5O4S/c1-4-21(30)27-26-19(11-9-16-6-5-7-17(29)13-16)22-15(3)24-23(33-22)25-18-10-8-14(2)12-20(18)28(31)32/h5-13,26,29H,4H2,1-3H3,(H,27,30)/b11-9+,22-19+,25-23-
Standard InChI Key: MUQJGZOJEUDYJL-VCWWUPGRSA-N
Associated Targets(Human)
DNA 187 Activities
RNA 17 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: 465.54 | Molecular Weight (Monoisotopic): 465.1471 | AlogP: 4.76 | #Rotatable Bonds: 7 |
| Polar Surface Area: 129.22 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.40 | CX Basic pKa: 3.28 | CX LogP: 4.37 | CX LogD: 4.36 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.40 | Np Likeness Score: -0.95 |
References
| 1. Glanzer JG, Byrne BM, McCoy AM, James BJ, Frank JD, Oakley GG.. (2016) In silico and in vitro methods to identify ebola virus VP35-dsRNA inhibitors., 24 (21): [PMID:27642076] [10.1016/j.bmc.2016.08.065] |
Source
Source(1):