| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5270807
Max Phase: Preclinical
Molecular Formula: C26H43NO4
Molecular Weight: 433.63
Associated Items:
Representations
Canonical SMILES: CCCCCC[C@H](O)C/C=C\CCCCCCCC(=O)NCc1ccc(O)c(OC)c1
Standard InChI: InChI=1S/C26H43NO4/c1-3-4-5-12-15-23(28)16-13-10-8-6-7-9-11-14-17-26(30)27-21-22-18-19-24(29)25(20-22)31-2/h10,13,18-20,23,28-29H,3-9,11-12,14-17,21H2,1-2H3,(H,27,30)/b13-10-/t23-/m0/s1
Standard InChI Key: FEARCXYRCLNTRM-OCUNKTDNSA-N
Associated Targets(non-human)
P388 20296 Activities
J774 3120 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: 433.63 | Molecular Weight (Monoisotopic): 433.3192 | AlogP: 6.03 | #Rotatable Bonds: 18 |
| Polar Surface Area: 78.79 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.93 | CX Basic pKa: | CX LogP: 6.08 | CX LogD: 6.08 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.20 | Np Likeness Score: 0.82 |
References
| 1. Richbart SD, Friedman JR, Brown KC, Gadepalli RS, Miles SL, Rimoldi JM, Rankin GO, Valentovic MA, Tirona MT, Finch PT, Hess JA, Dasgupta P.. (2021) Nonpungent N-AVAM Capsaicin Analogues and Cancer Therapy., 64 (3.0): [PMID:33508189] [10.1021/acs.jmedchem.0c01679] |
Source
Source(1):