| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1215659
Max Phase: Preclinical
Molecular Formula: C17H19FN4O4
Molecular Weight: 362.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H]1COc2c(N3CCN(N)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
Standard InChI: InChI=1S/C17H19FN4O4/c1-9-8-26-16-13-10(15(23)11(17(24)25)7-22(9)13)6-12(18)14(16)20-2-4-21(19)5-3-20/h6-7,9H,2-5,8,19H2,1H3,(H,24,25)/t9-/m0/s1
Standard InChI Key: ICQVSZFWVUBYSI-VIFPVBQESA-N
Associated Targets(Human)
Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial 207 Activities
Kynurenine--oxoglutarate transaminase I 96 Activities
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Kynurenine 3-monooxygenase 379 Activities
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Kynureninase 42 Activities
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Associated Targets(non-human)
Kynurenine/alpha-aminoadipate aminotransferase 41 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: Small molecule | 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: 362.36 | Molecular Weight (Monoisotopic): 362.1390 | AlogP: 0.79 | #Rotatable Bonds: 2 |
| Polar Surface Area: 101.03 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.12 | CX Basic pKa: 5.73 | CX LogP: -0.24 | CX LogD: -1.51 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.76 | Np Likeness Score: -0.14 |
References
| 1. Rossi F, Valentina C, Garavaglia S, Sathyasaikumar KV, Schwarcz R, Kojima S, Okuwaki K, Ono S, Kajii Y, Rizzi M.. (2010) Crystal structure-based selective targeting of the pyridoxal 5'-phosphate dependent enzyme kynurenine aminotransferase II for cognitive enhancement., 53 (15): [PMID:20684605] [10.1021/jm100464k] |
| 2. Dounay AB, Tuttle JB, Verhoest PR.. (2015) Challenges and Opportunities in the Discovery of New Therapeutics Targeting the Kynurenine Pathway., 58 (22): [PMID:26207924] [10.1021/acs.jmedchem.5b00461] |
Source
Source(1):