| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4075949
Max Phase: Preclinical
Molecular Formula: C18H17FN2O2S
Molecular Weight: 344.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S(=O)(NC1CCc2c([nH]c3ccccc23)C1)c1ccc(F)cc1
Standard InChI: InChI=1S/C18H17FN2O2S/c19-12-5-8-14(9-6-12)24(22,23)21-13-7-10-16-15-3-1-2-4-17(15)20-18(16)11-13/h1-6,8-9,13,20-21H,7,10-11H2
Standard InChI Key: CCTCKYNXDULHSP-UHFFFAOYSA-N
Associated Targets(Human)
Retinoblastoma-associated protein 82 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: 344.41 | Molecular Weight (Monoisotopic): 344.0995 | AlogP: 3.14 | #Rotatable Bonds: 3 |
| Polar Surface Area: 61.96 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.75 | CX Basic pKa: | CX LogP: 3.29 | CX LogD: 3.29 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.77 | Np Likeness Score: -1.19 |
References
| 1. Kulkarni MR, Mane MS, Ghosh U, Sharma R, Lad NP, Srivastava A, Kulkarni-Almeida A, Kharkar PS, Khedkar VM, Pandit SS.. (2017) Discovery of tetrahydrocarbazoles as dual pERK and pRb inhibitors., 134 [PMID:28431342] [10.1016/j.ejmech.2017.02.062] |
Source
Source(1):