ID: ALA5201243
Chembl Id: CHEMBL5201243
PubChem CID: 168290422
Max Phase: Preclinical
Molecular Formula: C15H16BrClF2N2O
Molecular Weight: 357.20
Associated Items:
Canonical SMILES: Cl.Nc1c(F)cc(C(CO)NCc2ccc(F)cc2)cc1Br
Standard InChI: InChI=1S/C15H15BrF2N2O.ClH/c16-12-5-10(6-13(18)15(12)19)14(8-21)20-7-9-1-3-11(17)4-2-9;/h1-6,14,20-21H,7-8,19H2;1H
Standard InChI Key: YNBRVHBQTKLBIF-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 357.20 | Molecular Weight (Monoisotopic): 356.0336 | AlogP: 3.13 | #Rotatable Bonds: 5 |
| Polar Surface Area: 58.28 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.61 | CX LogP: 2.85 | CX LogD: 2.43 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.72 | Np Likeness Score: -0.95 |
| 1. Xing G, Li D, Woo AY, Zhi Z, Ji L, Xing R, Lv H, He B, An H, Zhao H, Lin B, Pan L, Cheng M.. (2022) Discovery of a Highly Selective β2-Adrenoceptor Agonist with a 2-Amino-2-phenylethanol Scaffold as an Oral Antiasthmatic Agent., 65 (7.0): [PMID:35360904] [10.1021/acs.jmedchem.1c02006] |
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