ID: ALA5200823
Chembl Id: CHEMBL5200823
PubChem CID: 21977085
Max Phase: Preclinical
Molecular Formula: C14H19BrClN3O
Molecular Weight: 324.22
Associated Items:
Canonical SMILES: Cl.N#Cc1cc(C(CO)NC2CCCC2)cc(Br)c1N
Standard InChI: InChI=1S/C14H18BrN3O.ClH/c15-12-6-9(5-10(7-16)14(12)17)13(8-19)18-11-3-1-2-4-11;/h5-6,11,13,18-19H,1-4,8,17H2;1H
Standard InChI Key: MPSSCERDLZFLJO-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: 324.22 | Molecular Weight (Monoisotopic): 323.0633 | AlogP: 2.47 | #Rotatable Bonds: 4 |
| 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: 9.03 | CX LogP: 2.05 | CX LogD: 0.42 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.74 | Np Likeness Score: -0.51 |
| 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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