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ID: ALA5198397
Max Phase: Preclinical
Molecular Formula: C15H9BrF6N2O
Molecular Weight: 427.14
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cc(Br)cc(C(F)(F)F)c1
Standard InChI: InChI=1S/C15H9BrF6N2O/c16-10-5-9(15(20,21)22)6-12(7-10)24-13(25)23-11-3-1-8(2-4-11)14(17,18)19/h1-7H,(H2,23,24,25)
Standard InChI Key: JNXRIZGKBXONEK-UHFFFAOYSA-N
Associated Targets(Human)
LAD2 130 Activities
Mas-related G-protein coupled receptor member X2 67 Activities
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HEK293 82097 Activities
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Associated Targets(non-human)
Mus musculus 284745 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 427.14 | Molecular Weight (Monoisotopic): 425.9802 | AlogP: 6.13 | #Rotatable Bonds: 2 |
| Polar Surface Area: 41.13 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.33 | CX Basic pKa: | CX LogP: 5.64 | CX LogD: 5.64 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.56 | Np Likeness Score: -1.42 |
References
| 1. Wang C, Hu T, Lu J, Lv Y, Ge S, Hou Y, He H.. (2022) Convenient Diaryl Ureas as Promising Anti-pseudo-allergic Agents., 65 (15.0): [PMID:35876064] [10.1021/acs.jmedchem.2c00846] |
Source
Source(1):