| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4070561
Max Phase: Preclinical
Molecular Formula: C20H23ClN2
Molecular Weight: 290.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc2[nH]c3c(c2c1)CCC(NCc1ccccc1)C3.Cl
Standard InChI: InChI=1S/C20H22N2.ClH/c1-14-7-10-19-18(11-14)17-9-8-16(12-20(17)22-19)21-13-15-5-3-2-4-6-15;/h2-7,10-11,16,21-22H,8-9,12-13H2,1H3;1H
Standard InChI Key: VPVAOLPEUJWHSH-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: 290.41 | Molecular Weight (Monoisotopic): 290.1783 | AlogP: 4.12 | #Rotatable Bonds: 3 |
| 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: 9.68 | CX LogP: 4.39 | CX LogD: 2.15 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.75 | Np Likeness Score: -0.63 |
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):