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ID: ALA5203236
Max Phase: Preclinical
Molecular Formula: C13H10N4OS
Molecular Weight: 270.32
Associated Items:
Representations
Canonical SMILES: O=c1[nH]c2ccccc2nc1N/N=C/c1cccs1
Standard InChI: InChI=1S/C13H10N4OS/c18-13-12(17-14-8-9-4-3-7-19-9)15-10-5-1-2-6-11(10)16-13/h1-8H,(H,15,17)(H,16,18)/b14-8+
Standard InChI Key: GAXLWQSFFHWRJR-RIYZIHGNSA-N
Associated Targets(Human)
MGAM Tclin Maltase-glucoamylase (654 Activities)
PLA2G2A Tchem Phospholipase A2 group IIA (1079 Activities)
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PLA2G5 Tchem Phospholipase A2 group V (238 Activities)
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PLA2G10 Tchem Group X secretory phospholipase A2 (219 Activities)
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PLA2G12A Tbio Group XIIA secretory phospholipase A2 (16 Activities)
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Associated Targets(non-human)
PLA2G1B Phospholipase A2 group 1B (227 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: 270.32 | Molecular Weight (Monoisotopic): 270.0575 | AlogP: 2.43 | #Rotatable Bonds: 3 |
| Polar Surface Area: 70.14 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.88 | CX Basic pKa: 1.78 | CX LogP: 2.50 | CX LogD: 2.50 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.57 | Np Likeness Score: -2.22 |
References
| 1. Jiang X, Wu K, Bai R, Zhang P, Zhang Y.. (2022) Functionalized quinoxalinones as privileged structures with broad-ranging pharmacological activities., 229 [PMID:34998058] [10.1016/j.ejmech.2021.114085] |
Source
Source(1):