| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3707133
Max Phase: Preclinical
Molecular Formula: C28H48N2O7S
Molecular Weight: 556.77
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCC/C=C\[C@H](SC[C@H](N)C(=O)NCC(=O)O)[C@H](O)CCC(=O)[C@H]1CCC(=O)O1
Standard InChI: InChI=1S/C28H48N2O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-25(38-20-21(29)28(36)30-19-26(33)34)23(32)16-15-22(31)24-17-18-27(35)37-24/h13-14,21,23-25,32H,2-12,15-20,29H2,1H3,(H,30,36)(H,33,34)/b14-13-/t21-,23+,24+,25-/m0/s1
Standard InChI Key: QUZJPOUPBVGSQC-QGJKYZLESA-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: 556.77 | Molecular Weight (Monoisotopic): 556.3182 | AlogP: 3.90 | #Rotatable Bonds: 23 |
| Polar Surface Area: 156.02 | Molecular Species: ACID | HBA: 8 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.65 | CX Basic pKa: 7.85 | CX LogP: 2.03 | CX LogD: 1.92 |
| Aromatic Rings: 0 | Heavy Atoms: 38 | QED Weighted: 0.08 | Np Likeness Score: 1.19 |
References
| 1. Ku TW, McCarthy ME, Weichman BM, Gleason JG.. (1985) Synthesis and LTD4 antagonist activity of 2-norleukotriene analogues., 28 (12): [PMID:4068008] [10.1021/jm00150a016] |
Source
Source(1):