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ID: ALA5206998
Max Phase: Preclinical
Molecular Formula: C16H14N2O4S
Molecular Weight: 330.37
Associated Items:
Representations
Canonical SMILES: COc1ccc(NC(=S)NC(=O)c2ccc3c(c2)OCO3)cc1
Standard InChI: InChI=1S/C16H14N2O4S/c1-20-12-5-3-11(4-6-12)17-16(23)18-15(19)10-2-7-13-14(8-10)22-9-21-13/h2-8H,9H2,1H3,(H2,17,18,19,23)
Standard InChI Key: JBUICWZUTUKGCZ-UHFFFAOYSA-N
Associated Targets(Human)
HeLa (62764 Activities)
HEK293 (82097 Activities)
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P2RX2 Tchem P2X purinoceptor 2 (190 Activities)
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P2RX4 Tchem P2X purinoceptor 4 (516 Activities)
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P2RX5 Tchem P2X purinoceptor 5 (52 Activities)
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P2RX7 Tchem P2X purinoceptor 7 (5534 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 330.37 | Molecular Weight (Monoisotopic): 330.0674 | AlogP: 2.55 | #Rotatable Bonds: 3 |
| Polar Surface Area: 68.82 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.18 | CX Basic pKa: | CX LogP: 3.08 | CX LogD: 3.07 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.84 | Np Likeness Score: -1.45 |
References
| 1. Mahmood A, Villinger A, Iqbal J.. (2022) Therapeutic potentials and structure-activity relationship of 1,3-benzodioxole N-carbamothioyl carboxamide derivatives as selective and potent antagonists of P2X4 and P2X7 receptors., 238 [PMID:35660250] [10.1016/j.ejmech.2022.114491] |
Source
Source(1):