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ID: ALA5178892
Max Phase: Preclinical
Molecular Formula: C18H13N3O3S
Molecular Weight: 351.39
Associated Items:
Representations
Canonical SMILES: O=C(NC(=S)Nc1cccc2cccnc12)c1ccc2c(c1)OCO2
Standard InChI: InChI=1S/C18H13N3O3S/c22-17(12-6-7-14-15(9-12)24-10-23-14)21-18(25)20-13-5-1-3-11-4-2-8-19-16(11)13/h1-9H,10H2,(H2,20,21,22,25)
Standard InChI Key: RCRQGABLIRBSJX-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
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Properties
| Molecular Weight: 351.39 | Molecular Weight (Monoisotopic): 351.0678 | AlogP: 3.09 | #Rotatable Bonds: 2 |
| Polar Surface Area: 72.48 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.08 | CX Basic pKa: 3.45 | CX LogP: 3.39 | CX LogD: 3.39 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.69 | Np Likeness Score: -1.66 |
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):