ID: ALA3759766
Chembl Id: CHEMBL3759766
PubChem CID: 54596257
Max Phase: Preclinical
Molecular Formula: C15H8Cl2FN5OS
Molecular Weight: 396.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Nc1ccnc(Cl)c1)c1nnn2c1CSc1c-2ccc(F)c1Cl
Standard InChI: InChI=1S/C15H8Cl2FN5OS/c16-11-5-7(3-4-19-11)20-15(24)13-10-6-25-14-9(23(10)22-21-13)2-1-8(18)12(14)17/h1-5H,6H2,(H,19,20,24)
Standard InChI Key: JYJUDPKFZGHZRU-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 396.23 | Molecular Weight (Monoisotopic): 394.9811 | AlogP: 3.97 | #Rotatable Bonds: 2 |
| Polar Surface Area: 72.70 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.94 | CX Basic pKa: 1.67 | CX LogP: 3.55 | CX LogD: 3.55 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.66 | Np Likeness Score: -2.05 |
| 1. Topiol S, Sabio M.. (2016) 7TM X-ray structures for class C GPCRs as new drug-discovery tools. 1. mGluR5., 26 (2): [PMID:26706173] [10.1016/j.bmcl.2015.11.087] |
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