| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4067615
Max Phase: Preclinical
Molecular Formula: C17H23ClN2O
Molecular Weight: 270.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.c1ccc2c3c([nH]c2c1)CC(NC1CCOCC1)CC3
Standard InChI: InChI=1S/C17H22N2O.ClH/c1-2-4-16-14(3-1)15-6-5-13(11-17(15)19-16)18-12-7-9-20-10-8-12;/h1-4,12-13,18-19H,5-11H2;1H
Standard InChI Key: KSYCZGHTSFRBDQ-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: 270.38 | Molecular Weight (Monoisotopic): 270.1732 | AlogP: 2.79 | #Rotatable Bonds: 2 |
| Polar Surface Area: 37.05 | Molecular Species: BASE | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.31 | CX LogP: 2.12 | CX LogD: -0.63 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.88 | Np Likeness Score: -0.30 |
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):