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ID: ALA3113608
Max Phase: Preclinical
Molecular Formula: C22H19N3O4
Molecular Weight: 389.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(=O)c1c[nH]c2ccccc12
Standard InChI: InChI=1S/C22H19N3O4/c1-29-22(28)19(10-13-11-23-17-8-4-2-6-14(13)17)25-21(27)20(26)16-12-24-18-9-5-3-7-15(16)18/h2-9,11-12,19,23-24H,10H2,1H3,(H,25,27)/t19-/m1/s1
Standard InChI Key: HIFDOUATSGPYEI-LJQANCHMSA-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: 389.41 | Molecular Weight (Monoisotopic): 389.1376 | AlogP: 2.73 | #Rotatable Bonds: 6 |
| Polar Surface Area: 104.05 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.68 | CX Basic pKa: | CX LogP: 2.95 | CX LogD: 2.95 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.27 | Np Likeness Score: -0.17 |
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):