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ID: ALA1172093
Max Phase: Preclinical
Molecular Formula: C29H38N2O3
Molecular Weight: 462.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C(=O)NC1CCCCC1)c1cccc(C(OC(=O)NC2CCCCC2)c2ccccc2)c1
Standard InChI: InChI=1S/C29H38N2O3/c1-21(28(32)30-25-16-7-3-8-17-25)23-14-11-15-24(20-23)27(22-12-5-2-6-13-22)34-29(33)31-26-18-9-4-10-19-26/h2,5-6,11-15,20-21,25-27H,3-4,7-10,16-19H2,1H3,(H,30,32)(H,31,33)
Standard InChI Key: DXBMVANYIQOUSQ-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
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Properties
| Molecular Weight: 462.63 | Molecular Weight (Monoisotopic): 462.2882 | AlogP: 6.39 | #Rotatable Bonds: 7 |
| Polar Surface Area: 67.43 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.52 | CX LogD: 6.52 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.50 | Np Likeness Score: -0.46 |
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):