| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4070208
Max Phase: Preclinical
Molecular Formula: C21H25ClN2
Molecular Weight: 304.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(CNC2CCc3c([nH]c4ccc(C)cc34)C2)cc1.Cl
Standard InChI: InChI=1S/C21H24N2.ClH/c1-14-3-6-16(7-4-14)13-22-17-8-9-18-19-11-15(2)5-10-20(19)23-21(18)12-17;/h3-7,10-11,17,22-23H,8-9,12-13H2,1-2H3;1H
Standard InChI Key: LBARGTGOXNNZDT-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: 304.44 | Molecular Weight (Monoisotopic): 304.1939 | AlogP: 4.43 | #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: 9.72 | CX LogP: 4.91 | CX LogD: 2.63 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.74 | Np Likeness Score: -0.61 |
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):