ID: ALA5172759
Chembl Id: CHEMBL5172759
PubChem CID: 21977081
Max Phase: Preclinical
Molecular Formula: C14H19Cl2F3N2O
Molecular Weight: 322.76
Associated Items:
Canonical SMILES: Cl.Nc1c(Cl)cc(C(CO)NC2CCCC2)cc1C(F)(F)F
Standard InChI: InChI=1S/C14H18ClF3N2O.ClH/c15-11-6-8(5-10(13(11)19)14(16,17)18)12(7-21)20-9-3-1-2-4-9;/h5-6,9,12,20-21H,1-4,7,19H2;1H
Standard InChI Key: FQQOLPPAGWDOAG-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: 322.76 | Molecular Weight (Monoisotopic): 322.1060 | AlogP: 3.51 | #Rotatable Bonds: 4 |
| Polar Surface Area: 58.28 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.04 | CX LogP: 2.91 | CX LogD: 1.27 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.74 | Np Likeness Score: -0.67 |
| 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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