| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5276748
Max Phase: Preclinical
Molecular Formula: C16H23Cl2N3S
Molecular Weight: 287.43
Associated Items:
Representations
Canonical SMILES: Cc1cncc2cccc(SN3CCCNC[C@H]3C)c12.Cl.Cl
Standard InChI: InChI=1S/C16H21N3S.2ClH/c1-12-9-18-11-14-5-3-6-15(16(12)14)20-19-8-4-7-17-10-13(19)2;;/h3,5-6,9,11,13,17H,4,7-8,10H2,1-2H3;2*1H/t13-;;/m1../s1
Standard InChI Key: IDFDEUWCTAMRCT-FFXKMJQXSA-N
Associated Targets(Human)
Rho-associated protein kinase 2 6206 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 287.43 | Molecular Weight (Monoisotopic): 287.1456 | AlogP: 3.23 | #Rotatable Bonds: 2 |
| Polar Surface Area: 28.16 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.89 | CX LogP: 2.16 | CX LogD: -0.26 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.86 | Np Likeness Score: -0.48 |
References
| 1. Gendaszewska-Darmach E, Garstka MA, Błażewska KM.. (2021) Targeting Small GTPases and Their Prenylation in Diabetes Mellitus., 64 (14.0): [PMID:34236862] [10.1021/acs.jmedchem.1c00410] |
Source
Source(1):