| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4083343
Max Phase: Preclinical
Molecular Formula: C19H17N3O2S
Molecular Weight: 351.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc(S(=O)(=O)NC2CCc3c([nH]c4ccccc34)C2)cc1
Standard InChI: InChI=1S/C19H17N3O2S/c20-12-13-5-8-15(9-6-13)25(23,24)22-14-7-10-17-16-3-1-2-4-18(16)21-19(17)11-14/h1-6,8-9,14,21-22H,7,10-11H2
Standard InChI Key: HLSJTCJWYHPDEL-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: 351.43 | Molecular Weight (Monoisotopic): 351.1041 | AlogP: 2.88 | #Rotatable Bonds: 3 |
| Polar Surface Area: 85.75 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.98 | CX Basic pKa: | CX LogP: 3.01 | CX LogD: 3.01 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.76 | Np Likeness Score: -1.21 |
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):