| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2145256
Max Phase: Preclinical
Molecular Formula: C21H21N3O7S2
Molecular Weight: 491.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(OC)c(C(=O)NNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1OC
Standard InChI: InChI=1S/C21H21N3O7S2/c1-29-16-12-18(31-3)17(30-2)11-15(16)21(26)23-22-20(25)13-6-8-14(9-7-13)24-33(27,28)19-5-4-10-32-19/h4-12,24H,1-3H3,(H,22,25)(H,23,26)
Standard InChI Key: RCNBPGQYEHGDGK-UHFFFAOYSA-N
Associated Targets(non-human)
Aberrant vpr protein 14595 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 491.55 | Molecular Weight (Monoisotopic): 491.0821 | AlogP: 2.65 | #Rotatable Bonds: 8 |
| Polar Surface Area: 132.06 | Molecular Species: ACID | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.13 | CX Basic pKa: | CX LogP: 2.05 | CX LogD: 1.24 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.41 | Np Likeness Score: -1.67 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):