| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3212120
Max Phase: Preclinical
Molecular Formula: C19H9Cl4N3O3
Molecular Weight: 469.11
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)O/N=C(\C#N)c1c(Cl)cccc1Cl
Standard InChI: InChI=1S/C19H9Cl4N3O3/c1-9-15(18(26-28-9)17-12(22)6-3-7-13(17)23)19(27)29-25-14(8-24)16-10(20)4-2-5-11(16)21/h2-7H,1H3/b25-14+
Standard InChI Key: IJEVJAXVCLDRFO-AFUMVMLFSA-N
Associated Targets(Human)
Histone acetyltransferase GCN5 14285 Activities
Chromobox protein homolog 1 92434 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
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: 469.11 | Molecular Weight (Monoisotopic): 466.9398 | AlogP: 6.35 | #Rotatable Bonds: 4 |
| Polar Surface Area: 88.48 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.94 | CX LogD: 6.94 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.25 | Np Likeness Score: -1.13 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):