| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4075814
Max Phase: Preclinical
Molecular Formula: C17H22N2
Molecular Weight: 254.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc2c3c([nH]c2c1)CC(NC1CCCC1)CC3
Standard InChI: InChI=1S/C17H22N2/c1-2-6-12(5-1)18-13-9-10-15-14-7-3-4-8-16(14)19-17(15)11-13/h3-4,7-8,12-13,18-19H,1-2,5-6,9-11H2
Standard InChI Key: JNWSPWONWPCWLI-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: 254.38 | Molecular Weight (Monoisotopic): 254.1783 | AlogP: 3.56 | #Rotatable Bonds: 2 |
| Polar Surface Area: 27.82 | Molecular Species: BASE | HBA: 1 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.53 | CX LogP: 3.51 | CX LogD: 0.63 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.84 | Np Likeness Score: -0.38 |
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):