| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA35957
Max Phase: Preclinical
Molecular Formula: C10H10N2O5
Molecular Weight: 238.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N[C@H](CC(=O)c1cccc([N+](=O)[O-])c1)C(=O)O
Standard InChI: InChI=1S/C10H10N2O5/c11-8(10(14)15)5-9(13)6-2-1-3-7(4-6)12(16)17/h1-4,8H,5,11H2,(H,14,15)/t8-/m1/s1
Standard InChI Key: KBJZPNMDKSNLIZ-MRVPVSSYSA-N
Associated Targets(non-human)
Kynurenine 3-monooxygenase 207 Activities
Kynureninase 17 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: 238.20 | Molecular Weight (Monoisotopic): 238.0590 | AlogP: 0.58 | #Rotatable Bonds: 5 |
| Polar Surface Area: 123.53 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.05 | CX Basic pKa: 8.96 | CX LogP: -1.79 | CX LogD: -1.80 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.44 | Np Likeness Score: -0.49 |
References
| 1. Natalini B, Mattoli L, Pellicciari R, Carpenedo R, Chiarugi A, Moroni F. (1995) Synthesis and activity of enantiopure (S) (m-nitrobenzoyl) alanine, potent kynurenine-3-hydroxylase inhibitor, 5 (14): [10.1016/0960-894X(95)00255-R] |
Source
Source(1):