| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3260562
Max Phase: Preclinical
Molecular Formula: C24H52ClN3
Molecular Weight: 381.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.NCCCCNCCCCNCC1CCCCCCCCCCCCCC1
Standard InChI: InChI=1S/C24H51N3.ClH/c25-19-13-14-20-26-21-15-16-22-27-23-24-17-11-9-7-5-3-1-2-4-6-8-10-12-18-24;/h24,26-27H,1-23,25H2;1H
Standard InChI Key: YBOPPINEBLIMEV-UHFFFAOYSA-N
Associated Targets(non-human)
CHO-MG 239 Activities
CHO 4503 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 381.69 | Molecular Weight (Monoisotopic): 381.4083 | AlogP: 5.78 | #Rotatable Bonds: 11 |
| Polar Surface Area: 50.08 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 11.19 | CX LogP: 5.92 | CX LogD: -2.72 |
| Aromatic Rings: 0 | Heavy Atoms: 27 | QED Weighted: 0.40 | Np Likeness Score: 0.07 |
References
| 1. Muth A, Pandey V, Kaur N, Wason M, Baker C, Han X, Johnson TR, Altomare DA, Phanstiel O.. (2014) Synthesis and biological evaluation of antimetastatic agents predicated upon dihydromotuporamine C and its carbocyclic derivatives., 57 (10): [PMID:24784222] [10.1021/jm401906v] |
Source
Source(1):