| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3392336
Max Phase: Preclinical
Molecular Formula: C17H19NO6S
Molecular Weight: 365.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)/C=C/c1ccc2c(c1)S(=O)(=O)N(C1CCCC1)[C@H]2CC(=O)O
Standard InChI: InChI=1S/C17H19NO6S/c19-16(20)8-6-11-5-7-13-14(10-17(21)22)18(12-3-1-2-4-12)25(23,24)15(13)9-11/h5-9,12,14H,1-4,10H2,(H,19,20)(H,21,22)/b8-6+/t14-/m0/s1
Standard InChI Key: WLHJFXAYXZEJRF-OWNNVSBGSA-N
Associated Targets(Human)
DNA polymerase iota 116820 Activities
DNA polymerase kappa 8653 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: 365.41 | Molecular Weight (Monoisotopic): 365.0933 | AlogP: 2.25 | #Rotatable Bonds: 5 |
| Polar Surface Area: 111.98 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.00 | CX Basic pKa: | CX LogP: 2.07 | CX LogD: -4.69 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.77 | Np Likeness Score: 0.01 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):