| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5169475
Max Phase: Preclinical
Molecular Formula: C17H10ClFN2
Molecular Weight: 296.73
Associated Items:
Representations
Canonical SMILES: Fc1ccc2c(c1)nc(-c1ccc(Cl)cc1)c1[nH]ccc12
Standard InChI: InChI=1S/C17H10ClFN2/c18-11-3-1-10(2-4-11)16-17-14(7-8-20-17)13-6-5-12(19)9-15(13)21-16/h1-9,20H
Standard InChI Key: NQFNESCJUPSDFG-UHFFFAOYSA-N
Associated Targets(Human)
HepG2 196354 Activities
Associated Targets(non-human)
Mycobacterium tuberculosis 203094 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Glutamate 5-kinase 13 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 296.73 | Molecular Weight (Monoisotopic): 296.0517 | AlogP: 5.18 | #Rotatable Bonds: 1 |
| Polar Surface Area: 28.68 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.33 | CX LogP: 5.01 | CX LogD: 5.01 |
| Aromatic Rings: 4 | Heavy Atoms: 21 | QED Weighted: 0.52 | Np Likeness Score: -0.84 |
References
| 1. Panciera M, Lence E, Rodríguez Á, Gracia B, Aínsa JA, Marco-Marín C, Rubio V, Duarte Correia CR, González-Bello C.. (2022) Discovery of 3H-pyrrolo[2,3-c]quinolines with activity against Mycobacterium tuberculosis by allosteric inhibition of the glutamate-5-kinase enzyme., 232 [PMID:35219949] [10.1016/j.ejmech.2022.114206] |
Source
Source(1):