| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4213799
Max Phase: Preclinical
Molecular Formula: C23H30Cl2N4O4
Molecular Weight: 424.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1OC)C(C1CCc3nc(N4CCOCC4)[nH]c(=O)c3C1)=NCC2.Cl.Cl
Standard InChI: InChI=1S/C23H28N4O4.2ClH/c1-29-19-12-14-5-6-24-21(16(14)13-20(19)30-2)15-3-4-18-17(11-15)22(28)26-23(25-18)27-7-9-31-10-8-27;;/h12-13,15H,3-11H2,1-2H3,(H,25,26,28);2*1H
Standard InChI Key: FWZSBKHQWSMVQD-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 |
|---|
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: 424.50 | Molecular Weight (Monoisotopic): 424.2111 | AlogP: 1.77 | #Rotatable Bonds: 4 |
| Polar Surface Area: 89.04 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.00 | CX Basic pKa: 6.14 | CX LogP: 1.48 | CX LogD: 1.47 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.80 | Np Likeness Score: -0.42 |
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):