| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4214302
Max Phase: Preclinical
Molecular Formula: C14H20ClNO2
Molecular Weight: 233.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1OC)C1C(C)CN1CC2.Cl
Standard InChI: InChI=1S/C14H19NO2.ClH/c1-9-8-15-5-4-10-6-12(16-2)13(17-3)7-11(10)14(9)15;/h6-7,9,14H,4-5,8H2,1-3H3;1H
Standard InChI Key: LNHUTSXESZTPHU-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: 233.31 | Molecular Weight (Monoisotopic): 233.1416 | AlogP: 2.25 | #Rotatable Bonds: 2 |
| Polar Surface Area: 21.70 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.39 | CX LogP: 2.07 | CX LogD: 1.04 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.78 | Np Likeness Score: 0.76 |
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):