| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5278392
Max Phase: Preclinical
Molecular Formula: C20H31NO
Molecular Weight: 301.47
Associated Items:
Representations
Canonical SMILES: O=C(CCCCCCCCc1ccccc1)N1CCCCC1
Standard InChI: InChI=1S/C20H31NO/c22-20(21-17-11-6-12-18-21)16-10-4-2-1-3-7-13-19-14-8-5-9-15-19/h5,8-9,14-15H,1-4,6-7,10-13,16-18H2
Standard InChI Key: OFRVZQCFAYJMSD-UHFFFAOYSA-N
Associated Targets(Human)
PANC-1 (6144 Activities)
AKT1 Tchem Serine/threonine-protein kinase AKT (9192 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: | 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: 301.47 | Molecular Weight (Monoisotopic): 301.2406 | AlogP: 4.97 | #Rotatable Bonds: 9 |
| Polar Surface Area: 20.31 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.21 | CX LogD: 5.21 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.59 | Np Likeness Score: -0.49 |
References
| 1. Okada T, Chino Y, Yokoyama K, Fujihashi Y, Duy Phan N, Maneenet J, Prudhvi L, Awale S, Toyooka N.. (2022) Design and synthesis of novel pipernonaline derivatives as anti-austerity agents against human pancreatic cancer PANC-1 cells., 71 [PMID:35969895] [10.1016/j.bmc.2022.116963] |
Source
Source(1):