| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3113610
Max Phase: Preclinical
Molecular Formula: C17H18N2O6
Molecular Weight: 346.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)CC[C@@H](NC(=O)C(=O)c1c[nH]c2ccccc12)C(=O)OC
Standard InChI: InChI=1S/C17H18N2O6/c1-24-14(20)8-7-13(17(23)25-2)19-16(22)15(21)11-9-18-12-6-4-3-5-10(11)12/h3-6,9,13,18H,7-8H2,1-2H3,(H,19,22)/t13-/m1/s1
Standard InChI Key: WQQBTNYLUGEZRL-CYBMUJFWSA-N
Associated Targets(Human)
Phospholipase A2 group 1B 720 Activities
Cyclooxygenase-1 9233 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Cyclooxygenase-2 13999 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Arachidonate 5-lipoxygenase 6568 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 346.34 | Molecular Weight (Monoisotopic): 346.1165 | AlogP: 0.96 | #Rotatable Bonds: 7 |
| Polar Surface Area: 114.56 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.47 | CX Basic pKa: | CX LogP: 0.99 | CX LogD: 0.99 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.44 | Np Likeness Score: -0.09 |
References
| 1. Prasher P, Pooja, Singh P.. (2014) Lead modification: amino acid appended indoles as highly effective 5-LOX inhibitors., 22 (5): [PMID:24508141] [10.1016/j.bmc.2014.01.027] |
Source
Source(1):