| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4449949
Max Phase: Preclinical
Molecular Formula: C37H55NO5
Molecular Weight: 593.85
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(CNC(=O)COC(=O)CC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(/C)CCC=C(C)C)ccc1O
Standard InChI: InChI=1S/C37H55NO5/c1-28(2)13-10-16-31(5)19-11-17-29(3)14-8-9-15-30(4)18-12-20-32(6)21-24-37(41)43-27-36(40)38-26-33-22-23-34(39)35(25-33)42-7/h13-15,19-20,22-23,25,39H,8-12,16-18,21,24,26-27H2,1-7H3,(H,38,40)/b29-14+,30-15+,31-19-,32-20+
Standard InChI Key: RHESPEAOTLRLIY-PIJHMULISA-N
Associated Targets(non-human)
Vanilloid receptor 3290 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 593.85 | Molecular Weight (Monoisotopic): 593.4080 | AlogP: 9.21 | #Rotatable Bonds: 20 |
| Polar Surface Area: 84.86 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.93 | CX Basic pKa: | CX LogP: 8.64 | CX LogD: 8.63 |
| Aromatic Rings: 1 | Heavy Atoms: 43 | QED Weighted: 0.09 | Np Likeness Score: 0.46 |
References
| 1. Kargbo RB.. (2019) TRPV1 Modulators for the Treatment of Pain and Inflammation., 10 (2): [PMID:30783490] [10.1021/acsmedchemlett.8b00618] |
Source
Source(1):