| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1521321
Max Phase: Preclinical
Molecular Formula: C21H25NO7S
Molecular Weight: 435.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1ccc(COC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)o1
Standard InChI: InChI=1S/C21H25NO7S/c1-14-4-6-18(12-15(14)2)30(25,26)22-10-8-16(9-11-22)20(23)28-13-17-5-7-19(29-17)21(24)27-3/h4-7,12,16H,8-11,13H2,1-3H3
Standard InChI Key: FVLIJWVNDLWSCN-UHFFFAOYSA-N
Associated Targets(Human)
Ras and Rab interactor 1/Tyrosine-protein kinase ABL1 230 Activities
Geminin 128009 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Glycoprotein hormones alpha chain 29278 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Beta-lactamase AmpC 62480 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Plasmodium falciparum 966862 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: 435.50 | Molecular Weight (Monoisotopic): 435.1352 | AlogP: 2.83 | #Rotatable Bonds: 6 |
| Polar Surface Area: 103.12 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.98 | CX LogD: 2.98 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.64 | Np Likeness Score: -1.57 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):