| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3601625
Max Phase: Preclinical
Molecular Formula: C18H14N2O2S
Molecular Weight: 322.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nnc(-c2ccc3occ(-c4ccc(S[11CH3])cc4)c3c2)o1
Standard InChI: InChI=1S/C18H14N2O2S/c1-11-19-20-18(22-11)13-5-8-17-15(9-13)16(10-21-17)12-3-6-14(23-2)7-4-12/h3-10H,1-2H3/i2-1
Standard InChI Key: AXWQXOKEUNCYCM-JVVVGQRLSA-N
Associated Targets(non-human)
Brain 4203 Activities
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: 322.39 | Molecular Weight (Monoisotopic): 322.0776 | AlogP: 5.18 | #Rotatable Bonds: 3 |
| Polar Surface Area: 52.06 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.54 | CX LogD: 3.54 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.49 | Np Likeness Score: -0.96 |
References
| 1. Kumata K, Yui J, Xie L, Zhang Y, Nengaki N, Fujinaga M, Yamasaki T, Shimoda Y, Zhang MR.. (2015) Radiosynthesis and preliminary PET evaluation of glycogen synthase kinase 3β (GSK-3β) inhibitors containing [(11)C]methylsulfanyl, [(11)C]methylsulfinyl or [(11)C]methylsulfonyl groups., 25 (16): [PMID:26067173] [10.1016/j.bmcl.2015.05.085] |
Source
Source(1):