| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4632531
Max Phase: Preclinical
Molecular Formula: C28H34N4O6S2
Molecular Weight: 586.74
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N1CCN(C(=O)[C@H](CO)NS(=O)(=O)c2ccccc2)CC1
Standard InChI: InChI=1S/C28H34N4O6S2/c1-19(2)16-22(29-26(34)25-17-20-8-6-7-11-24(20)39-25)27(35)31-12-14-32(15-13-31)28(36)23(18-33)30-40(37,38)21-9-4-3-5-10-21/h3-11,17,19,22-23,30,33H,12-16,18H2,1-2H3,(H,29,34)/t22-,23-/m0/s1
Standard InChI Key: BOLAVWPLWAXOOZ-GOTSBHOMSA-N
Associated Targets(non-human)
Transient receptor potential cation channel subfamily V member 4 46 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: 586.74 | Molecular Weight (Monoisotopic): 586.1920 | AlogP: 2.06 | #Rotatable Bonds: 10 |
| Polar Surface Area: 136.12 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.14 | CX Basic pKa: | CX LogP: 2.10 | CX LogD: 2.10 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.33 | Np Likeness Score: -1.14 |
References
| 1. Lawhorn BG, Brnardic EJ, Behm DJ.. (2020) Recent advances in TRPV4 agonists and antagonists., 30 (8): [PMID:32063431] [10.1016/j.bmcl.2020.127022] |
Source
Source(1):