| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4472902
Max Phase: Preclinical
Molecular Formula: C17H21N7O3S2
Molecular Weight: 435.54
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC1=C/C(=C/C=C(\NNC(=S)NN)c2sc(NNC(C)=O)nc2C)C=CC1=O
Standard InChI: InChI=1S/C17H21N7O3S2/c1-9-15(29-17(19-9)24-21-10(2)25)12(22-23-16(28)20-18)6-4-11-5-7-13(26)14(8-11)27-3/h4-8,22H,18H2,1-3H3,(H,19,24)(H,21,25)(H2,20,23,28)/b11-4+,12-6-
Standard InChI Key: PNFXOECZHMNWNS-SNNHKCHZSA-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: 435.54 | Molecular Weight (Monoisotopic): 435.1147 | AlogP: 0.69 | #Rotatable Bonds: 7 |
| Polar Surface Area: 142.43 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.50 | CX Basic pKa: 3.52 | CX LogP: 0.24 | CX LogD: 0.24 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.21 | Np Likeness Score: -0.94 |
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):