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ID: ALA4854331
Max Phase: Preclinical
Molecular Formula: C22H16FNO4S2
Molecular Weight: 441.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=CCc1c(-c2cccc(NS(=O)(=O)c3cccs3)c2)oc(=O)c2cc(F)ccc12
Standard InChI: InChI=1S/C22H16FNO4S2/c1-2-5-18-17-10-9-15(23)13-19(17)22(25)28-21(18)14-6-3-7-16(12-14)24-30(26,27)20-8-4-11-29-20/h2-4,6-13,24H,1,5H2
Standard InChI Key: VOVDTTBOHKOABC-UHFFFAOYSA-N
Associated Targets(Human)
Phosphodiesterase 4B 2748 Activities
Phosphodiesterase 4D 3546 Activities
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Phosphodiesterase 1A 251 Activities
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Phosphodiesterase 1B 178 Activities
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Phosphodiesterase 1C 228 Activities
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Phosphodiesterase 2A 1799 Activities
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Phosphodiesterase 3A 3309 Activities
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Phosphodiesterase 3B 312 Activities
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Phosphodiesterase 5A 5113 Activities
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Phosphodiesterase 6C 123 Activities
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Phosphodiesterase 7A 1104 Activities
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Phosphodiesterase 7B 96 Activities
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Phosphodiesterase 8A 260 Activities
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Phosphodiesterase 9A 1131 Activities
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Phosphodiesterase 10A 5542 Activities
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Phosphodiesterase 11A 449 Activities
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TNF-alpha 1897 Activities
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Associated Targets(non-human)
Rattus norvegicus 775804 Activities
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RAW264.7 28094 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 441.50 | Molecular Weight (Monoisotopic): 441.0505 | AlogP: 5.19 | #Rotatable Bonds: 6 |
| Polar Surface Area: 76.38 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.23 | CX Basic pKa: | CX LogP: 4.81 | CX LogD: 4.04 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.42 | Np Likeness Score: -1.24 |
References
| 1. Thirupataiah B, Mounika G, Reddy GS, Kumar JS, Hossain KA, Medishetti R, Samarpita S, Rasool M, Mudgal J, Mathew JE, Shenoy GG, Rao CM, Chatti K, Parsa KVL, Pal M.. (2021) PdCl2-catalyzed synthesis of a new class of isocoumarin derivatives containing aminosulfonyl / aminocarboxamide moiety: First identification of a isocoumarin based PDE4 inhibitor., 221 [PMID:33992926] [10.1016/j.ejmech.2021.113514] |
Source
Source(1):