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ID: ALA1203126
Max Phase: Preclinical
Molecular Formula: C21H28ClN3O3
Molecular Weight: 369.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1ccc(C(O)CN2CCN(c3ccccc3)CC2)cc1C(N)=O.Cl
Standard InChI: InChI=1S/C21H27N3O3.ClH/c1-2-27-20-9-8-16(14-18(20)21(22)26)19(25)15-23-10-12-24(13-11-23)17-6-4-3-5-7-17;/h3-9,14,19,25H,2,10-13,15H2,1H3,(H2,22,26);1H
Standard InChI Key: VTEPKHYRWZKFNP-UHFFFAOYSA-N
Associated Targets(Human)
Adrenergic receptor alpha-1 948 Activities
Adrenergic receptor beta 1214 Activities
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Associated Targets(non-human)
Cavia porcellus 23802 Activities
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Rattus norvegicus 775804 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: 369.47 | Molecular Weight (Monoisotopic): 369.2052 | AlogP: 2.04 | #Rotatable Bonds: 7 |
| Polar Surface Area: 79.03 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.39 | CX Basic pKa: 7.54 | CX LogP: 2.07 | CX LogD: 1.70 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.78 | Np Likeness Score: -1.30 |
References
| 1. Grisar JM, Claxton GP, Bare TM, Dage RC, Cheng HC, Woodward JK.. (1981) Salicylamide derivatives related to medroxalol with alpha- and beta-adrenergic antagonist and antihypertension activity., 24 (3): [PMID:6115059] [10.1021/jm00135a017] |
Source
Source(1):