| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2268823
Max Phase: Preclinical
Molecular Formula: C27H38N2O6S
Molecular Weight: 518.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCOC(=O)N(C)SN(CCOc1ccc(Oc2ccccc2)cc1)C(=O)OCC
Standard InChI: InChI=1S/C27H38N2O6S/c1-4-6-7-8-9-13-21-34-26(30)28(3)36-29(27(31)32-5-2)20-22-33-23-16-18-25(19-17-23)35-24-14-11-10-12-15-24/h10-12,14-19H,4-9,13,20-22H2,1-3H3
Standard InChI Key: UQHXICJFFVWIRA-UHFFFAOYSA-N
Associated Targets(non-human)
Pieris brassicae 110 Activities
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: 518.68 | Molecular Weight (Monoisotopic): 518.2451 | AlogP: 7.31 | #Rotatable Bonds: 16 |
| Polar Surface Area: 77.54 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 7.26 | CX LogD: 7.26 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.17 | Np Likeness Score: -0.41 |
References
| 1. Ujváry I, Matolcsy G, Bélai I, Szurdoki F, Bauer K, Varjas L, Kramer KJ.. (1996) Projuvenoids: synthesis and biological evaluation of sulfenylated, sulfinylated, and sulfonylated carbamates., 32 (3): [PMID:8756313] [10.1002/(sici)1520-6327(1996)32:3/4<659::aid-arch37>3.3.co;2-w] |
Source
Source(1):