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ID: ALA4762291
Max Phase: Preclinical
Molecular Formula: C18H21NO6S
Molecular Weight: 379.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(CCNS(=O)(=O)c2cc3c(cc2C)OCO3)cc1OC
Standard InChI: InChI=1S/C18H21NO6S/c1-12-8-16-17(25-11-24-16)10-18(12)26(20,21)19-7-6-13-4-5-14(22-2)15(9-13)23-3/h4-5,8-10,19H,6-7,11H2,1-3H3
Standard InChI Key: FVXKJSPNIMXFFQ-UHFFFAOYSA-N
Associated Targets(Human)
Phosphodiesterase 4C 258 Activities
Phosphodiesterase 4D 3546 Activities
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Phosphodiesterase 4B 2748 Activities
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Associated Targets(non-human)
Trachea 112 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: 379.43 | Molecular Weight (Monoisotopic): 379.1090 | AlogP: 2.26 | #Rotatable Bonds: 7 |
| Polar Surface Area: 83.09 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.39 | CX Basic pKa: | CX LogP: 2.64 | CX LogD: 2.64 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.79 | Np Likeness Score: -0.80 |
References
| 1. Nunes IKDC,de Souza ET,Martins IRR,Barbosa G,Moraes Junior MO,Medeiros MM,Silva SWD,Balliano TL,da Silva BA,Silva PMR,Carvalho VF,Martins MA,Lima LM. (2020) Discovery of sulfonyl hydrazone derivative as a new selective PDE4A and PDE4D inhibitor by lead-optimization approach on the prototype LASSBio-448: In vitro and in vivo preclinical studies., 204 [PMID:32717478] [10.1016/j.ejmech.2020.112492] |
Source
Source(1):