| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3262379
Max Phase: Preclinical
Molecular Formula: C20H26N2O2
Molecular Weight: 326.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC1=C(C)/C(=C/c2ccc(C(=O)NC(N)=O)cc2)CCC1(C)C
Standard InChI: InChI=1S/C20H26N2O2/c1-5-17-13(2)16(10-11-20(17,3)4)12-14-6-8-15(9-7-14)18(23)22-19(21)24/h6-9,12H,5,10-11H2,1-4H3,(H3,21,22,23,24)/b16-12+
Standard InChI Key: UPLPODLSOFJAMY-FOWTUZBSSA-N
Associated Targets(Human)
TT 117 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: 326.44 | Molecular Weight (Monoisotopic): 326.1994 | AlogP: 4.43 | #Rotatable Bonds: 3 |
| Polar Surface Area: 72.19 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.90 | CX Basic pKa: | CX LogP: 3.87 | CX LogD: 3.87 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.86 | Np Likeness Score: -0.04 |
References
| 1. Zatelli MC, Gagliano T, Pelà M, Bianco S, Bertolasi V, Tagliati F, Guerrini R, degli Uberti E, Salvadori S, Trapella C.. (2014) N-carbamidoyl-4-((3-ethyl-2,4,4-trimethylcyclohexyl)methyl)benzamide enhances staurosporine cytotoxic effects likely inhibiting the protective action of Magmas toward cell apoptosis., 57 (11): [PMID:24761782] [10.1021/jm5000535] |
Source
Source(1):