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ID: ALA541542
Max Phase: Preclinical
Molecular Formula: C21H25Cl2NO3
Molecular Weight: 373.88
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1ccc2c(c1)CC(NCC(O)c1cccc(Cl)c1)CC2.Cl
Standard InChI: InChI=1S/C21H24ClNO3.ClH/c1-2-26-21(25)16-7-6-14-8-9-19(12-17(14)10-16)23-13-20(24)15-4-3-5-18(22)11-15;/h3-7,10-11,19-20,23-24H,2,8-9,12-13H2,1H3;1H
Standard InChI Key: NNBDAERRXFAUII-UHFFFAOYSA-N
Associated Targets(Human)
Adrenergic receptor beta 1214 Activities
Associated Targets(non-human)
Adrenergic receptor beta 703 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 373.88 | Molecular Weight (Monoisotopic): 373.1445 | AlogP: 3.70 | #Rotatable Bonds: 6 |
| Polar Surface Area: 58.56 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.61 | CX LogP: 4.42 | CX LogD: 2.25 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.76 | Np Likeness Score: -0.67 |
References
| 1. Badone D, Guzzi U. (1994) Synthesis of the potent and selective atypical -adrenergic agonist SR 59062A., 4 (16): [10.1016/S0960-894X(01)80535-7] |
Source
Source(1):