ID: ALA5194651
Chembl Id: CHEMBL5194651
PubChem CID: 21977116
Max Phase: Preclinical
Molecular Formula: C13H19BrClN3O
Molecular Weight: 312.21
Associated Items:
Canonical SMILES: CC(C)(C)NC(CO)c1cc(Br)c(N)c(C#N)c1.Cl
Standard InChI: InChI=1S/C13H18BrN3O.ClH/c1-13(2,3)17-11(7-18)8-4-9(6-15)12(16)10(14)5-8;/h4-5,11,17-18H,7,16H2,1-3H3;1H
Standard InChI Key: DBPMBZDDBFRRFE-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: 312.21 | Molecular Weight (Monoisotopic): 311.0633 | AlogP: 2.32 | #Rotatable Bonds: 3 |
| Polar Surface Area: 82.07 | Molecular Species: BASE | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.92 | CX LogP: 1.75 | CX LogD: 0.23 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.75 | Np Likeness Score: -0.53 |
| 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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