| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4648792
Max Phase: Preclinical
Molecular Formula: C22H24N2O4S2
Molecular Weight: 444.58
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)C1CC2c3c(c4ccccc4n3S(C)(=O)=O)CC1N2Cc1ccccc1
Standard InChI: InChI=1S/C22H24N2O4S2/c1-29(25,26)21-13-20-22-17(12-19(21)23(20)14-15-8-4-3-5-9-15)16-10-6-7-11-18(16)24(22)30(2,27)28/h3-11,19-21H,12-14H2,1-2H3
Standard InChI Key: DIHRJSQYIBGXIC-UHFFFAOYSA-N
Associated Targets(non-human)
C3H 10T1/2 488 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 444.58 | Molecular Weight (Monoisotopic): 444.1177 | AlogP: 2.73 | #Rotatable Bonds: 4 |
| Polar Surface Area: 76.45 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.64 | CX LogP: 1.41 | CX LogD: 1.41 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.62 | Np Likeness Score: -0.16 |
References
| 1. Lowe RA, Taylor D, Chibale K, Nelson A, Marsden SP.. (2020) Synthesis and evaluation of the performance of a small molecule library based on diverse tropane-related scaffolds., 28 (9): [PMID:32209295] [10.1016/j.bmc.2020.115442] |
Source
Source(1):