| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1908228
Max Phase: Preclinical
Molecular Formula: C31H59N3
Molecular Weight: 473.83
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C#CCN(C)C(C)CCCCC.C#CCN[C@@H](C)CCCCC.C#CCN[C@H](C)CCCCC
Standard InChI: InChI=1S/C11H21N.2C10H19N/c1-5-7-8-9-11(3)12(4)10-6-2;2*1-4-6-7-8-10(3)11-9-5-2/h2,11H,5,7-10H2,1,3-4H3;2*2,10-11H,4,6-9H2,1,3H3/t;2*10-/m.10/s1
Standard InChI Key: VYYVMOZEUBTUOE-SCRBEDTGSA-N
Associated Targets(non-human)
Cytochrome P450 2B1 145 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: 473.83 | Molecular Weight (Monoisotopic): 473.4709 | AlogP: | #Rotatable Bonds: |
| Polar Surface Area: | Molecular Species: | HBA: | HBD: |
| #RO5 Violations: | HBA (Lipinski): | HBD (Lipinski): | #RO5 Violations (Lipinski): |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: | CX LogD: |
| Aromatic Rings: | Heavy Atoms: | QED Weighted: | Np Likeness Score: |
References
| 1. Fontana E, Dansette PM, Poli SM.. (2005) Cytochrome p450 enzymes mechanism based inhibitors: common sub-structures and reactivity., 6 (1): [PMID:16248836] [10.2174/138920005774330639] |
Source
Source(1):