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ID: ALA4861996
Max Phase: Preclinical
Molecular Formula: C16H16ClN5O
Molecular Weight: 329.79
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@H](CN)n1nnc(-c2ccc(Oc3ccc(Cl)cc3)cc2)n1
Standard InChI: InChI=1S/C16H16ClN5O/c1-11(10-18)22-20-16(19-21-22)12-2-6-14(7-3-12)23-15-8-4-13(17)5-9-15/h2-9,11H,10,18H2,1H3/t11-/m1/s1
Standard InChI Key: SPUVZKCBPBVSNW-LLVKDONJSA-N
Associated Targets(Human)
Leukotriene A4 hydrolase 1442 Activities
HERG 29587 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 3A5 525 Activities
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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: 329.79 | Molecular Weight (Monoisotopic): 329.1043 | AlogP: 3.31 | #Rotatable Bonds: 5 |
| 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: 9.62 | CX LogP: 3.82 | CX LogD: 1.64 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.78 | Np Likeness Score: -1.46 |
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):