| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5279369
Max Phase: Preclinical
Molecular Formula: C17H21NO2S2
Molecular Weight: 335.49
Associated Items:
Representations
Canonical SMILES: COC(=O)c1cc(CSCc2ccc(C(C)C)cc2)sc1N
Standard InChI: InChI=1S/C17H21NO2S2/c1-11(2)13-6-4-12(5-7-13)9-21-10-14-8-15(16(18)22-14)17(19)20-3/h4-8,11H,9-10,18H2,1-3H3
Standard InChI Key: NCPKIEURQJVXKG-UHFFFAOYSA-N
Associated Targets(Human)
CCRF-CEM 65223 Activities
Molecule Features
| Natural Product: No | 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: 335.49 | Molecular Weight (Monoisotopic): 335.1014 | AlogP: 4.67 | #Rotatable Bonds: 6 |
| Polar Surface Area: 52.32 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.61 | CX LogD: 5.61 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.78 | Np Likeness Score: -0.91 |
References
| 1. Bozorov K, Nie LF, Zhao J, Aisa HA.. (2017) 2-Aminothiophene scaffolds: Diverse biological and pharmacological attributes in medicinal chemistry., 140 [PMID:28987607] [10.1016/j.ejmech.2017.09.039] |
Source
Source(1):