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ID: ALA1203138
Max Phase: Preclinical
Molecular Formula: C20H27Cl2N3O4
Molecular Weight: 371.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(N2CCN(CC(O)c3ccc(O)c(C(N)=O)c3)CC2)cc1.Cl.Cl
Standard InChI: InChI=1S/C20H25N3O4.2ClH/c1-27-16-5-3-15(4-6-16)23-10-8-22(9-11-23)13-19(25)14-2-7-18(24)17(12-14)20(21)26;;/h2-7,12,19,24-25H,8-11,13H2,1H3,(H2,21,26);2*1H
Standard InChI Key: TYBBGIJPXPBPIB-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: 371.44 | Molecular Weight (Monoisotopic): 371.1845 | AlogP: 1.36 | #Rotatable Bonds: 6 |
| Polar Surface Area: 99.26 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.24 | CX Basic pKa: 7.39 | CX LogP: 1.72 | CX LogD: 1.66 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.71 | Np Likeness Score: -0.94 |
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):