| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4088842
Max Phase: Preclinical
Molecular Formula: C18H25ClN2
Molecular Weight: 268.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1CCC(NC2CCc3c([nH]c4ccccc34)C2)C1.Cl
Standard InChI: InChI=1S/C18H24N2.ClH/c1-12-6-7-13(10-12)19-14-8-9-16-15-4-2-3-5-17(15)20-18(16)11-14;/h2-5,12-14,19-20H,6-11H2,1H3;1H
Standard InChI Key: BAXYEFIHPLRMFW-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: 268.40 | Molecular Weight (Monoisotopic): 268.1939 | AlogP: 3.80 | #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: 10.55 | CX LogP: 3.80 | CX LogD: 0.90 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.85 | Np Likeness Score: -0.25 |
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):