| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2141782
Max Phase: Preclinical
Molecular Formula: C23H15ClN4
Molecular Weight: 382.85
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Clc1ccc(-c2cn3nc(-c4ccccc4)c(-c4ccccc4)nc3n2)cc1
Standard InChI: InChI=1S/C23H15ClN4/c24-19-13-11-16(12-14-19)20-15-28-23(25-20)26-21(17-7-3-1-4-8-17)22(27-28)18-9-5-2-6-10-18/h1-15H
Standard InChI Key: WJBVDYNCRPGZGE-UHFFFAOYSA-N
Associated Targets(non-human)
Botulinum neurotoxin type A 238 Activities
Botulinum neurotoxin type F 132 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Anthrax lethal factor 7585 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: 382.85 | Molecular Weight (Monoisotopic): 382.0985 | AlogP: 5.78 | #Rotatable Bonds: 3 |
| Polar Surface Area: 43.08 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.40 | CX LogD: 6.40 |
| Aromatic Rings: 5 | Heavy Atoms: 28 | QED Weighted: 0.40 | Np Likeness Score: -1.30 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):