| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4063962
Max Phase: Preclinical
Molecular Formula: C17H17N3O2S
Molecular Weight: 327.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S(=O)(NC1CCc2c([nH]c3ccccc23)C1)c1cccnc1
Standard InChI: InChI=1S/C17H17N3O2S/c21-23(22,13-4-3-9-18-11-13)20-12-7-8-15-14-5-1-2-6-16(14)19-17(15)10-12/h1-6,9,11-12,19-20H,7-8,10H2
Standard InChI Key: OVNACAUHHHTCAU-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: 327.41 | Molecular Weight (Monoisotopic): 327.1041 | AlogP: 2.40 | #Rotatable Bonds: 3 |
| Polar Surface Area: 74.85 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.46 | CX Basic pKa: 1.09 | CX LogP: 1.93 | CX LogD: 1.93 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.78 | Np Likeness Score: -1.20 |
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):