| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1891821
Max Phase: Preclinical
Molecular Formula: C18H25N5O2
Molecular Weight: 343.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2nc(N3CCN(C)CC3)nc(NC3CC3)c2cc1OC
Standard InChI: InChI=1S/C18H25N5O2/c1-22-6-8-23(9-7-22)18-20-14-11-16(25-3)15(24-2)10-13(14)17(21-18)19-12-4-5-12/h10-12H,4-9H2,1-3H3,(H,19,20,21)
Standard InChI Key: PWYXEIUQDHHVQC-UHFFFAOYSA-N
Associated Targets(Human)
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
Associated Targets(non-human)
Giardia 1682 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Thioredoxin reductase 1, cytoplasmic 45279 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: 343.43 | Molecular Weight (Monoisotopic): 343.2008 | AlogP: 1.97 | #Rotatable Bonds: 5 |
| Polar Surface Area: 62.75 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.48 | CX LogP: 2.28 | CX LogD: 1.93 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.89 | Np Likeness Score: -1.14 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):