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ID: ALA1203148
Max Phase: Preclinical
Molecular Formula: C21H28ClN3O4
Molecular Weight: 385.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(O)CN2CCN(c3ccccc3OC)CC2)cc1C(N)=O.Cl
Standard InChI: InChI=1S/C21H27N3O4.ClH/c1-27-19-8-7-15(13-16(19)21(22)26)18(25)14-23-9-11-24(12-10-23)17-5-3-4-6-20(17)28-2;/h3-8,13,18,25H,9-12,14H2,1-2H3,(H2,22,26);1H
Standard InChI Key: BUEHNTHSOPKXMO-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: 385.46 | Molecular Weight (Monoisotopic): 385.2002 | AlogP: 1.66 | #Rotatable Bonds: 7 |
| Polar Surface Area: 88.26 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.40 | CX Basic pKa: 7.25 | CX LogP: 1.56 | CX LogD: 1.32 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.75 | Np Likeness Score: -1.08 |
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):