| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2144790
Max Phase: Preclinical
Molecular Formula: C20H21N3O6S
Molecular Weight: 431.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(C1Cc2ccccc2CN1S(=O)(=O)c1ccccc1[N+](=O)[O-])N1CCOCC1
Standard InChI: InChI=1S/C20H21N3O6S/c24-20(21-9-11-29-12-10-21)18-13-15-5-1-2-6-16(15)14-22(18)30(27,28)19-8-4-3-7-17(19)23(25)26/h1-8,18H,9-14H2
Standard InChI Key: GFPOJKQCWGCMGI-UHFFFAOYSA-N
Associated Targets(Human)
Glycoprotein hormones alpha chain 29278 Activities
Tyrosyl-DNA phosphodiesterase 1 345557 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: 431.47 | Molecular Weight (Monoisotopic): 431.1151 | AlogP: 1.57 | #Rotatable Bonds: 4 |
| Polar Surface Area: 110.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.84 | CX LogD: 1.84 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.54 | Np Likeness Score: -1.66 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):