| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2268826
Max Phase: Preclinical
Molecular Formula: C34H34Cl2N2O9S
Molecular Weight: 717.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)N(CCOc1ccc(Oc2ccc(Cl)cc2)cc1)[S+]([O-])N(CCOc1ccc(Oc2ccc(Cl)cc2)cc1)C(=O)OCC
Standard InChI: InChI=1S/C34H34Cl2N2O9S/c1-3-42-33(39)37(21-23-44-27-13-17-31(18-14-27)46-29-9-5-25(35)6-10-29)48(41)38(34(40)43-4-2)22-24-45-28-15-19-32(20-16-28)47-30-11-7-26(36)8-12-30/h5-20H,3-4,21-24H2,1-2H3
Standard InChI Key: UOMLNPUNZDPEEG-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: 717.62 | Molecular Weight (Monoisotopic): 716.1362 | AlogP: 8.53 | #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: 7.03 | CX LogD: 7.03 |
| Aromatic Rings: 4 | Heavy Atoms: 48 | QED Weighted: 0.11 | Np Likeness Score: -0.47 |
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):