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ID: ALA5179709
Max Phase: Preclinical
Molecular Formula: C17H10Cl2N2O
Molecular Weight: 329.19
Associated Items:
Representations
Canonical SMILES: O=c1[nH]c2ccccc2n2c(-c3ccc(Cl)c(Cl)c3)ccc12
Standard InChI: InChI=1S/C17H10Cl2N2O/c18-11-6-5-10(9-12(11)19)14-7-8-16-17(22)20-13-3-1-2-4-15(13)21(14)16/h1-9H,(H,20,22)
Standard InChI Key: PFDKVPXBFOSSBP-UHFFFAOYSA-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: 329.19 | Molecular Weight (Monoisotopic): 328.0170 | AlogP: 4.75 | #Rotatable Bonds: 1 |
| Polar Surface Area: 37.27 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.75 | CX LogD: 4.75 |
| Aromatic Rings: 4 | Heavy Atoms: 22 | QED Weighted: 0.54 | Np Likeness Score: -1.03 |
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):