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ID: ALA3113611
Max Phase: Preclinical
Molecular Formula: C16H16N2O4
Molecular Weight: 300.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@H]1CCCN1C(=O)C(=O)c1c[nH]c2ccccc12
Standard InChI: InChI=1S/C16H16N2O4/c1-22-16(21)13-7-4-8-18(13)15(20)14(19)11-9-17-12-6-3-2-5-10(11)12/h2-3,5-6,9,13,17H,4,7-8H2,1H3/t13-/m1/s1
Standard InChI Key: WRRZPBYFMHCXPZ-CYBMUJFWSA-N
Associated Targets(Human)
Phospholipase A2 group 1B 720 Activities
Cyclooxygenase-1 9233 Activities
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Cyclooxygenase-2 13999 Activities
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Arachidonate 5-lipoxygenase 6568 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 300.31 | Molecular Weight (Monoisotopic): 300.1110 | AlogP: 1.51 | #Rotatable Bonds: 3 |
| Polar Surface Area: 79.47 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.30 | CX Basic pKa: | CX LogP: 1.47 | CX LogD: 1.47 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.53 | Np Likeness Score: -0.54 |
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):