| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5198299
Max Phase: Preclinical
Molecular Formula: C30H42N2O3S
Molecular Weight: 510.74
Associated Items:
Representations
Canonical SMILES: C[C@H]1CC[C@H](c2ccoc2)N2C[C@]3(CC[C@H]12)CS[C@]1(CC[C@@H]2[C@@H](C)CC[C@H](c4ccoc4)N2[C@H]1O)C3
Standard InChI: InChI=1S/C30H42N2O3S/c1-20-3-5-26(22-9-13-34-15-22)31-18-29(11-7-24(20)31)17-30(36-19-29)12-8-25-21(2)4-6-27(32(25)28(30)33)23-10-14-35-16-23/h9-10,13-16,20-21,24-28,33H,3-8,11-12,17-19H2,1-2H3/t20-,21-,24+,25+,26+,27+,28-,29+,30+/m0/s1
Standard InChI Key: GAKRXIIHJWAJNM-XHNMFPRMSA-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: 510.74 | Molecular Weight (Monoisotopic): 510.2916 | AlogP: 6.62 | #Rotatable Bonds: 2 |
| Polar Surface Area: 52.99 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.83 | CX Basic pKa: 9.07 | CX LogP: 5.80 | CX LogD: 3.64 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.49 | Np Likeness Score: 1.68 |
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):