| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1443294
Max Phase: Preclinical
Molecular Formula: C17H20BrN3O6S
Molecular Weight: 474.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(NC(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccc(Br)cc2)C(C)C)no1
Standard InChI: InChI=1S/C17H20BrN3O6S/c1-10(2)16(21-28(24,25)13-6-4-12(18)5-7-13)17(23)26-9-15(22)19-14-8-11(3)27-20-14/h4-8,10,16,21H,9H2,1-3H3,(H,19,20,22)/t16-/m0/s1
Standard InChI Key: LWRHKTZVNNMGBR-INIZCTEOSA-N
Associated Targets(Human)
Chromobox protein homolog 1 92434 Activities
Glucagon-like peptide 1 receptor 111429 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
ATP-dependent molecular chaperone HSP82 2186 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Plasmodium falciparum 966862 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: 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: 474.33 | Molecular Weight (Monoisotopic): 473.0256 | AlogP: 2.23 | #Rotatable Bonds: 8 |
| Polar Surface Area: 127.60 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.64 | CX Basic pKa: | CX LogP: 2.72 | CX LogD: 2.70 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.56 | Np Likeness Score: -2.07 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):