| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2268824
Max Phase: Preclinical
Molecular Formula: C36H40N2O9S
Molecular Weight: 676.79
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)OC(=O)N(CCOc1ccc(Oc2ccccc2)cc1)[S+]([O-])N(CCOc1ccc(Oc2ccccc2)cc1)C(=O)OC(C)C
Standard InChI: InChI=1S/C36H40N2O9S/c1-27(2)44-35(39)37(23-25-42-29-15-19-33(20-16-29)46-31-11-7-5-8-12-31)48(41)38(36(40)45-28(3)4)24-26-43-30-17-21-34(22-18-30)47-32-13-9-6-10-14-32/h5-22,27-28H,23-26H2,1-4H3
Standard InChI Key: RYVGTOMNIGHREQ-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: 676.79 | Molecular Weight (Monoisotopic): 676.2455 | AlogP: 8.00 | #Rotatable Bonds: 16 |
| Polar Surface Area: 119.06 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 10.79 | CX Basic pKa: | CX LogP: 6.66 | CX LogD: 6.66 |
| Aromatic Rings: 4 | Heavy Atoms: 48 | QED Weighted: 0.11 | Np Likeness Score: -0.35 |
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):