ID: ALA5190961
Chembl Id: CHEMBL5190961
PubChem CID: 168288639
Max Phase: Preclinical
Molecular Formula: C13H19BrClF3N2O
Molecular Weight: 355.20
Associated Items:
Canonical SMILES: CCCCNC(CO)c1cc(Br)c(N)c(C(F)(F)F)c1.Cl
Standard InChI: InChI=1S/C13H18BrF3N2O.ClH/c1-2-3-4-19-11(7-20)8-5-9(13(15,16)17)12(18)10(14)6-8;/h5-6,11,19-20H,2-4,7,18H2,1H3;1H
Standard InChI Key: RDUAUUVPZRYLGY-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: 355.20 | Molecular Weight (Monoisotopic): 354.0555 | AlogP: 3.47 | #Rotatable Bonds: 6 |
| 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: 8.97 | CX LogP: 3.04 | CX LogD: 1.47 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.54 | 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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