ID: ALA5194871
Chembl Id: CHEMBL5194871
PubChem CID: 134693850
Max Phase: Preclinical
Molecular Formula: C20H23N5OS
Molecular Weight: 381.51
Associated Items:
Canonical SMILES: CSc1nc(C)c(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)c2)[nH]1
Standard InChI: InChI=1S/C20H23N5OS/c1-14-19(24-20(22-14)27-2)15-7-8-21-18(13-15)23-16-3-5-17(6-4-16)25-9-11-26-12-10-25/h3-8,13H,9-12H2,1-2H3,(H,21,23)(H,22,24)
Standard InChI Key: IATSSYNKRCFJAY-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 381.51 | Molecular Weight (Monoisotopic): 381.1623 | AlogP: 4.08 | #Rotatable Bonds: 5 |
| Polar Surface Area: 66.07 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.77 | CX Basic pKa: 6.07 | CX LogP: 3.57 | CX LogD: 3.55 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.65 | Np Likeness Score: -1.70 |
| 1. Zhu Y, Shuai W, Zhao M, Pan X, Pei J, Wu Y, Bu F, Wang A, Ouyang L, Wang G.. (2022) Unraveling the Design and Discovery of c-Jun N-Terminal Kinase Inhibitors and Their Therapeutic Potential in Human Diseases., 65 (5.0): [PMID:35200035] [10.1021/acs.jmedchem.1c01947] |
| 2. Ahamad S, Bhat SA.. (2022) The Emerging Landscape of Small-Molecule Therapeutics for the Treatment of Huntington's Disease., 65 (24.0): [PMID:36490325] [10.1021/acs.jmedchem.2c00799] |
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