| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4077480
Max Phase: Preclinical
Molecular Formula: C20H20N2O2
Molecular Weight: 320.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(C(=O)NC2CCc3c([nH]c4ccccc34)C2)c1
Standard InChI: InChI=1S/C20H20N2O2/c1-24-15-6-4-5-13(11-15)20(23)21-14-9-10-17-16-7-2-3-8-18(16)22-19(17)12-14/h2-8,11,14,22H,9-10,12H2,1H3,(H,21,23)
Standard InChI Key: MRFKUARFQWLMOS-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: 320.39 | Molecular Weight (Monoisotopic): 320.1525 | AlogP: 3.46 | #Rotatable Bonds: 3 |
| Polar Surface Area: 54.12 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.24 | CX LogD: 3.24 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.78 | Np Likeness Score: -0.73 |
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):