ID: ALA3732078
Chembl Id: CHEMBL3732078
PubChem CID: 90480124
Max Phase: Preclinical
Molecular Formula: C14H11N5S
Molecular Weight: 281.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cn1cc(-c2ccc3ncc(-c4cccs4)n3n2)cn1
Standard InChI: InChI=1S/C14H11N5S/c1-18-9-10(7-16-18)11-4-5-14-15-8-12(19(14)17-11)13-3-2-6-20-13/h2-9H,1H3
Standard InChI Key: NLDBRPSBWKLECG-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 281.34 | Molecular Weight (Monoisotopic): 281.0735 | AlogP: 2.86 | #Rotatable Bonds: 2 |
| Polar Surface Area: 48.01 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.58 | CX LogP: 2.46 | CX LogD: 2.46 |
| Aromatic Rings: 4 | Heavy Atoms: 20 | QED Weighted: 0.57 | Np Likeness Score: -2.93 |
| 1. (2014) Nitrogen bicyclic compounds as inhibitors for Scyl1 and Grk5, |
Source(1):
