| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3207778
Max Phase: Preclinical
Molecular Formula: C26H31ClN2O8S
Molecular Weight: 408.88
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C1=C(COCCN)N=C(C)/C(=C(/O)OC)C1c1ccccc1Cl.O=S(=O)(O)c1ccccc1
Standard InChI: InChI=1S/C20H25ClN2O5.C6H6O3S/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21;7-10(8,9)6-4-2-1-3-5-6/h5-8,17,24H,4,9-11,22H2,1-3H3;1-5H,(H,7,8,9)/b19-16+;
Standard InChI Key: PQGQHXRXIASILA-PXMDEAMVSA-N
Associated Targets(Human)
Ubiquitin-conjugating enzyme E2 N 1570 Activities
Chromobox protein homolog 1 92434 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HepG2 196354 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Mothers against decapentaplegic homolog 3 68039 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Geminin 128009 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Sphingomyelin phosphodiesterase 13561 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Ataxin-2 54410 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Glucagon-like peptide 1 receptor 111429 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Vero 26788 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ATP-dependent Clp protease proteolytic subunit 20705 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: 408.88 | Molecular Weight (Monoisotopic): 408.1452 | AlogP: 3.11 | #Rotatable Bonds: 8 |
| Polar Surface Area: 103.37 | Molecular Species: ZWITTERION | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.46 | CX Basic pKa: 9.45 | CX LogP: 0.08 | CX LogD: 0.08 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.39 | Np Likeness Score: -0.71 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):