| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4871711
Max Phase: Preclinical
Molecular Formula: C16H14ClFN6O3
Molecular Weight: 392.78
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N[C@H](CC(=O)O)Cn1nnc(-c2ccc(Oc3ncc(Cl)cc3F)cc2)n1
Standard InChI: InChI=1S/C16H14ClFN6O3/c17-10-5-13(18)16(20-7-10)27-12-3-1-9(2-4-12)15-21-23-24(22-15)8-11(19)6-14(25)26/h1-5,7,11H,6,8,19H2,(H,25,26)/t11-/m1/s1
Standard InChI Key: ZEGMEJVULDALSH-LLVKDONJSA-N
Associated Targets(Human)
Leukotriene A4 hydrolase 1442 Activities
Dopamine transporter 10535 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Leukotriene A4 hydrolase 90 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: Unknown | 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: 392.78 | Molecular Weight (Monoisotopic): 392.0800 | AlogP: 2.12 | #Rotatable Bonds: 7 |
| Polar Surface Area: 129.04 | Molecular Species: ZWITTERION | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.30 | CX Basic pKa: 9.94 | CX LogP: 0.22 | CX LogD: 0.22 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.63 | Np Likeness Score: -1.73 |
References
| 1. Markert C, Thoma G, Srinivas H, Bollbuck B, Lüönd RM, Miltz W, Wälchli R, Wolf R, Hinrichs J, Bergsdorf C, Azzaoui K, Penno CA, Klein K, Wack N, Jäger P, Hasler F, Beerli C, Loetscher P, Dawson J, Wieczorek G, Numao S, Littlewood-Evans A, Röhn TA.. (2021) Discovery of LYS006, a Potent and Highly Selective Inhibitor of Leukotriene A4 Hydrolase., 64 (4.0): [PMID:33592148] [10.1021/acs.jmedchem.0c01955] |
Source
Source(1):