| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3262380
Max Phase: Preclinical
Molecular Formula: C20H31N3O
Molecular Weight: 329.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC1C(C)C(Cc2ccc(C(=O)NC(=N)N)cc2)CCC1(C)C
Standard InChI: InChI=1S/C20H31N3O/c1-5-17-13(2)16(10-11-20(17,3)4)12-14-6-8-15(9-7-14)18(24)23-19(21)22/h6-9,13,16-17H,5,10-12H2,1-4H3,(H4,21,22,23,24)
Standard InChI Key: YKHCAUNZHILION-UHFFFAOYSA-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: 329.49 | Molecular Weight (Monoisotopic): 329.2467 | AlogP: 3.95 | #Rotatable Bonds: 4 |
| Polar Surface Area: 78.97 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.14 | CX Basic pKa: 8.16 | CX LogP: 4.71 | CX LogD: 3.89 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.58 | Np Likeness Score: 0.85 |
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):