ID: ALA458168
Chembl Id: CHEMBL458168
PubChem CID: 44589357
Max Phase: Preclinical
Molecular Formula: C16H14N4OS
Molecular Weight: 310.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1CS[C@H](c2ccncc2)N1Cc1nc2ccccc2[nH]1
Standard InChI: InChI=1S/C16H14N4OS/c21-15-10-22-16(11-5-7-17-8-6-11)20(15)9-14-18-12-3-1-2-4-13(12)19-14/h1-8,16H,9-10H2,(H,18,19)/t16-/m1/s1
Standard InChI Key: MXMMJKKPFOHLIE-MRXNPFEDSA-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: Small molecule | 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: 310.38 | Molecular Weight (Monoisotopic): 310.0888 | AlogP: 2.73 | #Rotatable Bonds: 3 |
| Polar Surface Area: 61.88 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.47 | CX Basic pKa: 5.32 | CX LogP: 1.39 | CX LogD: 1.38 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.81 | Np Likeness Score: -1.50 |
| 1. Jyrkkärinne J, Windshügel B, Rönkkö T, Tervo AJ, Küblbeck J, Lahtela-Kakkonen M, Sippl W, Poso A, Honkakoski P.. (2008) Insights into ligand-elicited activation of human constitutive androstane receptor based on novel agonists and three-dimensional quantitative structure-activity relationship., 51 (22): [PMID:18983136] [10.1021/jm800731b] |
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