| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3819109
Max Phase: Preclinical
Molecular Formula: C25H34N2O2
Molecular Weight: 394.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(N2CCCN(c3c(C)c(C)c4c(c3C)CC(C)(C)O4)CC2)cc1
Standard InChI: InChI=1S/C25H34N2O2/c1-17-18(2)24-22(16-25(4,5)29-24)19(3)23(17)27-13-7-12-26(14-15-27)20-8-10-21(28-6)11-9-20/h8-11H,7,12-16H2,1-6H3
Standard InChI Key: MNIRCDLPWYWKRW-UHFFFAOYSA-N
Associated Targets(Human)
Liver microsome 8277 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: 394.56 | Molecular Weight (Monoisotopic): 394.2620 | AlogP: 5.05 | #Rotatable Bonds: 3 |
| Polar Surface Area: 24.94 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.13 | CX LogP: 5.84 | CX LogD: 5.82 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.73 | Np Likeness Score: -0.36 |
References
| 1. Wakabayashi T, Tokunaga N, Tokumaru K, Ohra T, Koyama N, Hayashi S, Yamada R, Shirasaki M, Inui Y, Tsukamoto T.. (2016) Discovery of Benzofuran Derivatives that Collaborate with Insulin-Like Growth Factor 1 (IGF-1) to Promote Neuroprotection., 59 (10): [PMID:27163512] [10.1021/acs.jmedchem.6b00191] |
Source
Source(1):