| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3706609
Max Phase: Preclinical
Molecular Formula: C27H42N2O6S
Molecular Weight: 522.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCc1ccccc1C/C=C/[C@H](SC[C@H](N)C(=O)NCC(=O)O)[C@H](O)CCCC(=O)O
Standard InChI: InChI=1S/C27H42N2O6S/c1-2-3-4-5-6-11-20-12-7-8-13-21(20)14-9-16-24(23(30)15-10-17-25(31)32)36-19-22(28)27(35)29-18-26(33)34/h7-9,12-13,16,22-24,30H,2-6,10-11,14-15,17-19,28H2,1H3,(H,29,35)(H,31,32)(H,33,34)/b16-9+/t22-,23+,24-/m0/s1
Standard InChI Key: BSZUKEGBKGRCDL-ZUHOZKDVSA-N
Associated Targets(non-human)
Cavia porcellus 23802 Activities
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: 522.71 | Molecular Weight (Monoisotopic): 522.2764 | AlogP: 3.54 | #Rotatable Bonds: 20 |
| Polar Surface Area: 149.95 | Molecular Species: ACID | HBA: 6 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.59 | CX Basic pKa: 8.05 | CX LogP: 1.72 | CX LogD: -1.14 |
| Aromatic Rings: 1 | Heavy Atoms: 36 | QED Weighted: 0.13 | Np Likeness Score: 0.88 |
References
| 1. Bernstein PR, Snyder DW, Adams EJ, Krell RD, Vacek EP, Willard AK.. (1986) Chemically stable homocinnamyl analogues of the leukotrienes: synthesis and preliminary biological evaluation., 29 (12): [PMID:2878081] [10.1021/jm00162a010] |
Source
Source(1):