| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5201288
Max Phase: Preclinical
Molecular Formula: C30H42N2O4S
Molecular Weight: 526.74
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CC[C@@H](c2ccoc2)N2[C@H]1CC[C@]1(CS[C@]3(CC[C@H]4[C@H](C)CC[C@@H](c5ccoc5)N4[C@@H]3O)C1)[C@H]2O
Standard InChI: InChI=1S/C30H42N2O4S/c1-19-3-5-25(21-9-13-35-15-21)31-23(19)7-11-29(27(31)33)17-30(37-18-29)12-8-24-20(2)4-6-26(32(24)28(30)34)22-10-14-36-16-22/h9-10,13-16,19-20,23-28,33-34H,3-8,11-12,17-18H2,1-2H3/t19-,20-,23+,24+,25+,26+,27-,28-,29+,30-/m1/s1
Standard InChI Key: DYEOLAMWQVWASS-GXCZMNMQSA-N
Associated Targets(Human)
U-937 7138 Activities
Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 526.74 | Molecular Weight (Monoisotopic): 526.2865 | AlogP: 5.94 | #Rotatable Bonds: 2 |
| Polar Surface Area: 73.22 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.64 | CX Basic pKa: 8.09 | CX LogP: 5.43 | CX LogD: 4.48 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.50 | Np Likeness Score: 1.54 |
References
| 1. Rodrigues L, Tilve SG, Majik MS.. (2021) Synthetic access to thiolane-based therapeutics and biological activity studies., 224 [PMID:34237621] [10.1016/j.ejmech.2021.113659] |
Source
Source(1):