| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2138570
Max Phase: Preclinical
Molecular Formula: C14H13ClN4O2S
Molecular Weight: 336.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCCNc1nc(Oc2cncc(Cl)c2)c2sccc2n1
Standard InChI: InChI=1S/C14H13ClN4O2S/c1-20-4-3-17-14-18-11-2-5-22-12(11)13(19-14)21-10-6-9(15)7-16-8-10/h2,5-8H,3-4H2,1H3,(H,17,18,19)
Standard InChI Key: DPYYBSWDHJHMLK-UHFFFAOYSA-N
Associated Targets(Human)
Interleukin-8 642 Activities
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Rap guanine nucleotide exchange factor 4 11476 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: 336.80 | Molecular Weight (Monoisotopic): 336.0448 | AlogP: 3.59 | #Rotatable Bonds: 6 |
| Polar Surface Area: 69.16 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.40 | CX LogP: 2.90 | CX LogD: 2.90 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.69 | Np Likeness Score: -2.19 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):