| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4210988
Max Phase: Preclinical
Molecular Formula: C25H49ClN2O2
Molecular Weight: 408.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCC/C=C\CCCCCCCCOC[C@@H]1CCCN1C(=O)CN.Cl
Standard InChI: InChI=1S/C25H48N2O2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-29-23-24-19-18-20-27(24)25(28)22-26;/h9-10,24H,2-8,11-23,26H2,1H3;1H/b10-9-;/t24-;/m0./s1
Standard InChI Key: HLSJFFIINIHTOO-PVUXXQQVSA-N
Associated Targets(Human)
BXPC-3 2997 Activities
PANC-1 6144 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Fibroblast 163371 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PK9 102 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 408.67 | Molecular Weight (Monoisotopic): 408.3716 | AlogP: 5.99 | #Rotatable Bonds: 19 |
| Polar Surface Area: 55.56 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.13 | CX LogP: 6.10 | CX LogD: 5.29 |
| Aromatic Rings: 0 | Heavy Atoms: 29 | QED Weighted: 0.21 | Np Likeness Score: 0.13 |
References
| 1. Bello C, Bai J, Zambron BK, Elías-Rodríguez P, Gajate C, Robina I, Caffa I, Cea M, Montecucco F, Nencioni A, Nahimana A, Aubry D, Breton C, Duchosal MA, Mollinedo F, Vogel P.. (2018) Induction of cell killing and autophagy by amphiphilic pyrrolidine derivatives on human pancreatic cancer cells., 150 [PMID:29547833] [10.1016/j.ejmech.2018.02.086] |
Source
Source(1):