| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4214710
Max Phase: Preclinical
Molecular Formula: C19H29NO4
Molecular Weight: 335.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1OC)C(C(CO)CO)N(C1CCCC1)CC2
Standard InChI: InChI=1S/C19H29NO4/c1-23-17-9-13-7-8-20(15-5-3-4-6-15)19(14(11-21)12-22)16(13)10-18(17)24-2/h9-10,14-15,19,21-22H,3-8,11-12H2,1-2H3
Standard InChI Key: DSOIHRKEFDANRP-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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 335.44 | Molecular Weight (Monoisotopic): 335.2097 | AlogP: 2.15 | #Rotatable Bonds: 6 |
| Polar Surface Area: 62.16 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.65 | CX LogP: 1.73 | CX LogD: 0.46 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.83 | Np Likeness Score: 0.59 |
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):