| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4875329
Max Phase: Preclinical
Molecular Formula: C10H13N5O
Molecular Weight: 219.25
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2nnn(CCN)n2)cc1
Standard InChI: InChI=1S/C10H13N5O/c1-16-9-4-2-8(3-5-9)10-12-14-15(13-10)7-6-11/h2-5H,6-7,11H2,1H3
Standard InChI Key: FHPKDNRSYHKLSG-UHFFFAOYSA-N
Associated Targets(Human)
Leukotriene A4 hydrolase 1442 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 219.25 | Molecular Weight (Monoisotopic): 219.1120 | AlogP: 0.31 | #Rotatable Bonds: 4 |
| Polar Surface Area: 78.85 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.58 | CX LogP: 1.19 | CX LogD: -0.95 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.80 | Np Likeness Score: -1.99 |
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):