| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4209904
Max Phase: Preclinical
Molecular Formula: C17H22BrNO3
Molecular Weight: 288.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C#CC[N+]12CCc3cc(OC)c(OC)cc3C1C(CO)C2.[Br-]
Standard InChI: InChI=1S/C17H22NO3.BrH/c1-4-6-18-7-5-12-8-15(20-2)16(21-3)9-14(12)17(18)13(10-18)11-19;/h1,8-9,13,17,19H,5-7,10-11H2,2-3H3;1H/q+1;/p-1
Standard InChI Key: ZBFXYNBCOUEDKG-UHFFFAOYSA-M
Associated Targets(Human)
ROCK2 Tclin Rho-associated protein kinase 2 (6206 Activities)
Associated Targets(non-human)
Uterus (65 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
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: 288.37 | Molecular Weight (Monoisotopic): 288.1594 | AlogP: 1.37 | #Rotatable Bonds: 4 |
| Polar Surface Area: 38.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -3.04 | CX LogD: -3.04 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.67 | Np Likeness Score: 0.99 |
References
| 1. Domokos D, Fülöp F, Falkay G, Gáspár R.. (2018) Effects of newly synthetized isoquinoline derivatives on rat uterine contractility and ROCK II activity., 28 (3): [PMID:29269216] [10.1016/j.bmcl.2017.12.017] |
Source
Source(1):