| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4448462
Max Phase: Preclinical
Molecular Formula: C18H24N4O3S
Molecular Weight: 376.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cncc2cccc(S(=O)(=O)N3CCN(C(=O)CN)CC[C@H]3C)c12
Standard InChI: InChI=1S/C18H24N4O3S/c1-13-11-20-12-15-4-3-5-16(18(13)15)26(24,25)22-9-8-21(17(23)10-19)7-6-14(22)2/h3-5,11-12,14H,6-10,19H2,1-2H3/t14-/m1/s1
Standard InChI Key: XGVDTEWKYAYOAZ-CQSZACIVSA-N
Associated Targets(Human)
Rho-associated protein kinase 137 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 376.48 | Molecular Weight (Monoisotopic): 376.1569 | AlogP: 1.11 | #Rotatable Bonds: 3 |
| Polar Surface Area: 96.60 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.13 | CX LogP: -0.06 | CX LogD: -0.87 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.87 | Np Likeness Score: -1.20 |
References
| 1. Barros Ribeiro da Silva V, Porcionatto M, Toledo Ribas V.. (2020) The Rise of Molecules Able To Regenerate the Central Nervous System., 63 (2): [PMID:31518122] [10.1021/acs.jmedchem.9b00863] |
Source
Source(1):