| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2313569
Max Phase: Preclinical
Molecular Formula: C22H22N4O3S
Molecular Weight: 422.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)NC1CCN(Cc2coc3cc(Oc4nc5ncccc5s4)ccc23)CC1
Standard InChI: InChI=1S/C22H22N4O3S/c1-14(27)24-16-6-9-26(10-7-16)12-15-13-28-19-11-17(4-5-18(15)19)29-22-25-21-20(30-22)3-2-8-23-21/h2-5,8,11,13,16H,6-7,9-10,12H2,1H3,(H,24,27)
Standard InChI Key: RTUNCRWULFXKRD-UHFFFAOYSA-N
Associated Targets(Human)
Leukotriene A4 hydrolase 1442 Activities
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: 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: 422.51 | Molecular Weight (Monoisotopic): 422.1413 | AlogP: 4.33 | #Rotatable Bonds: 5 |
| Polar Surface Area: 80.49 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.20 | CX LogP: 2.54 | CX LogD: 1.67 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.52 | Np Likeness Score: -1.18 |
References
| 1. Eccles W, Blevitt JM, Booker JN, Chrovian CC, Crawford S, de Leon AR, Deng X, Fourie AM, Grice CA, Herman K, Karlsson L, Kearney AM, Lee-Dutra A, Liang J, Luna R, Pippel D, Rao N, Riley JP, Santillán A, Savall B, Tanis VM, Xue X, Young AL.. (2013) Identification of benzofuran central cores for the inhibition of leukotriene A(4) hydrolase., 23 (3): [PMID:23260350] [10.1016/j.bmcl.2012.11.074] |
Source
Source(1):