| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2136316
Max Phase: Preclinical
Molecular Formula: C18H19ClN4OS
Molecular Weight: 374.90
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCNC(=S)Nc1ccc2c(c1)c(=O)n(C)n2Cc1ccc(Cl)cc1
Standard InChI: InChI=1S/C18H19ClN4OS/c1-3-20-18(25)21-14-8-9-16-15(10-14)17(24)22(2)23(16)11-12-4-6-13(19)7-5-12/h4-10H,3,11H2,1-2H3,(H2,20,21,25)
Standard InChI Key: MMEZDXSUQQTKHE-UHFFFAOYSA-N
Associated Targets(Human)
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
Serine/threonine-protein kinase PLK1 28605 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Putative uncharacterized protein 6616 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: 374.90 | Molecular Weight (Monoisotopic): 374.0968 | AlogP: 3.35 | #Rotatable Bonds: 4 |
| Polar Surface Area: 50.99 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.52 | CX Basic pKa: | CX LogP: 3.93 | CX LogD: 3.93 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.69 | Np Likeness Score: -1.78 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):