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ID: ALA3113607
Max Phase: Preclinical
Molecular Formula: C13H12N2O4
Molecular Weight: 260.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)CNC(=O)C(=O)c1c[nH]c2ccccc12
Standard InChI: InChI=1S/C13H12N2O4/c1-19-11(16)7-15-13(18)12(17)9-6-14-10-5-3-2-4-8(9)10/h2-6,14H,7H2,1H3,(H,15,18)
Standard InChI Key: JIEDITNOGMMUSG-UHFFFAOYSA-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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Associated Targets(non-human)
Candida albicans 78123 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
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Mechanisms of Action
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Properties
| Molecular Weight: 260.25 | Molecular Weight (Monoisotopic): 260.0797 | AlogP: 0.64 | #Rotatable Bonds: 4 |
| Polar Surface Area: 88.26 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.56 | CX Basic pKa: | CX LogP: 0.63 | CX LogD: 0.63 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.48 | Np Likeness Score: -0.58 |
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] |
| 2. Mishra S, Kaur M, Chander S, Murugesan S, Nim L, Arora DS, Singh P.. (2018) Rational modification of a lead molecule: Improving the antifungal activity of indole - triazole - amino acid conjugates., 155 [PMID:29936353] [10.1016/j.ejmech.2018.06.039] |
Source
Source(1):