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ID: ALA1163005
Max Phase: Preclinical
Molecular Formula: C19H20O3S
Molecular Weight: 328.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)c1ccc(C2=C(c3ccc(O[11CH3])cc3)CCC2)cc1
Standard InChI: InChI=1S/C19H20O3S/c1-22-16-10-6-14(7-11-16)18-4-3-5-19(18)15-8-12-17(13-9-15)23(2,20)21/h6-13H,3-5H2,1-2H3/i1-1
Standard InChI Key: RAUHMMADXJJVRP-BJUDXGSMSA-N
Associated Targets(non-human)
Blood 1237 Activities
Brain 4256 Activities
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Heart 1007 Activities
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Lung 635 Activities
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Liver 4264 Activities
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Spleen 303 Activities
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Pancreas 215 Activities
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Adrenal 61 Activities
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Kidney 678 Activities
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Thymus 78 Activities
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Muscle 343 Activities
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Harderian gland 62 Activities
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Femur 70 Activities
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Testes 47 Activities
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Rattus norvegicus 775804 Activities
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Mus musculus 284745 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: 328.43 | Molecular Weight (Monoisotopic): 328.1133 | AlogP: 4.19 | #Rotatable Bonds: 4 |
| Polar Surface Area: 43.37 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.58 | CX LogD: 3.58 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.84 | Np Likeness Score: -0.48 |
References
| 1. Wuest F, Kniess T, Bergmann R, Pietzsch J.. (2008) Synthesis and evaluation in vitro and in vivo of a 11C-labeled cyclooxygenase-2 (COX-2) inhibitor., 16 (16): [PMID:18650097] [10.1016/j.bmc.2008.07.016] |
Source
Source(1):