| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1456670
Max Phase: Preclinical
Molecular Formula: C21H19BrN2OS
Molecular Weight: 427.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-n2c(-c3ccc(Br)cc3)nc(=S)c3c2CCCC3)cc1
Standard InChI: InChI=1S/C21H19BrN2OS/c1-25-17-12-10-16(11-13-17)24-19-5-3-2-4-18(19)21(26)23-20(24)14-6-8-15(22)9-7-14/h6-13H,2-5H2,1H3
Standard InChI Key: DRDNAUIXNRGAKW-UHFFFAOYSA-N
Associated Targets(Human)
Aldehyde dehydrogenase 1A1 77053 Activities
Histone acetyltransferase GCN5 14285 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
DNA polymerase iota 116820 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Mothers against decapentaplegic homolog 3 68039 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Muscleblind-like protein 1 34431 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Genome polyprotein 95 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Nuclear receptor ROR-gamma 89407 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Thioredoxin glutathione reductase 28579 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: 427.37 | Molecular Weight (Monoisotopic): 426.0401 | AlogP: 5.92 | #Rotatable Bonds: 3 |
| Polar Surface Area: 27.05 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.53 | CX LogD: 5.53 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.49 | Np Likeness Score: -1.17 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):