| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4205031
Max Phase: Preclinical
Molecular Formula: C15H21BrN2O4
Molecular Weight: 292.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Br.COc1cc2c(cc1OC)C1C(CO)COC(=N)N1CC2
Standard InChI: InChI=1S/C15H20N2O4.BrH/c1-19-12-5-9-3-4-17-14(11(9)6-13(12)20-2)10(7-18)8-21-15(17)16;/h5-6,10,14,16,18H,3-4,7-8H2,1-2H3;1H
Standard InChI Key: LPWCVWSNKWEBML-UHFFFAOYSA-N
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 |
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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: 292.34 | Molecular Weight (Monoisotopic): 292.1423 | AlogP: 1.18 | #Rotatable Bonds: 3 |
| Polar Surface Area: 75.01 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.69 | CX LogP: 0.87 | CX LogD: 0.40 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.87 | Np Likeness Score: 0.90 |
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):