| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4068744
Max Phase: Preclinical
Molecular Formula: C18H23N3O2
Molecular Weight: 313.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1CCC(NC2CCCc3c2[nH]c2ccc([N+](=O)[O-])cc32)C1
Standard InChI: InChI=1S/C18H23N3O2/c1-11-5-6-12(9-11)19-17-4-2-3-14-15-10-13(21(22)23)7-8-16(15)20-18(14)17/h7-8,10-12,17,19-20H,2-6,9H2,1H3
Standard InChI Key: JSGDWGPUTMTPQH-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: 313.40 | Molecular Weight (Monoisotopic): 313.1790 | AlogP: 4.23 | #Rotatable Bonds: 3 |
| Polar Surface Area: 70.96 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.94 | CX LogP: 4.12 | CX LogD: 1.66 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.66 | Np Likeness Score: -0.58 |
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):