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ID: ALA1170347
Max Phase: Preclinical
Molecular Formula: C19H22N2O5
Molecular Weight: 358.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CONC(=O)OC(c1ccccc1)c1cccc(C(C)C(=O)NOC)c1
Standard InChI: InChI=1S/C19H22N2O5/c1-13(18(22)20-24-2)15-10-7-11-16(12-15)17(26-19(23)21-25-3)14-8-5-4-6-9-14/h4-13,17H,1-3H3,(H,20,22)(H,21,23)
Standard InChI Key: TXLUVNBOLSPGOX-UHFFFAOYSA-N
Associated Targets(Human)
CCRF-CEM 65223 Activities
Associated Targets(non-human)
L1210 27553 Activities
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FM3A 1296 Activities
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Human alphaherpesvirus 1 11089 Activities
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Human alphaherpesvirus 2 4932 Activities
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Vaccinia virus 4609 Activities
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Vesicular stomatitis virus 4460 Activities
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Human respirovirus 3 1674 Activities
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Mammalian orthoreovirus 1 1523 Activities
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Sindbis virus 1599 Activities
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Coxsackievirus B4 2249 Activities
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Punta Toro virus 1491 Activities
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Respiratory syncytial virus 3434 Activities
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Influenza A virus 11224 Activities
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Influenza B virus 2113 Activities
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Feline coronavirus 624 Activities
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Seed lipoxygenase-1 463 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: 358.39 | Molecular Weight (Monoisotopic): 358.1529 | AlogP: 2.84 | #Rotatable Bonds: 7 |
| Polar Surface Area: 85.89 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.70 | CX Basic pKa: | CX LogP: 3.22 | CX LogD: 3.07 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.74 | Np Likeness Score: -0.32 |
References
| 1. Sahoo PK, Behera P.. (2010) Synthesis and biological screening of some novel amidocarbamate derivatives of ketoprofen., 45 (7): [PMID:20434240] [10.1016/j.ejmech.2010.04.008] |
| 2. Rajić Z, Hadjipavlou-Litina D, Pontiki E, Balzarini J, Zorc B.. (2011) The novel amidocarbamate derivatives of ketoprofen: synthesis and biological activity., 20 (2): [PMID:32214761] [10.1007/s00044-010-9309-2] |
Source
Source(1):