ID: ALA3728390
Chembl Id: CHEMBL3728390
PubChem CID: 117769933
Max Phase: Preclinical
Molecular Formula: C18H13N5S
Molecular Weight: 331.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cn1cc(-c2cnc3cnc(-c4cc5ccccc5s4)cn23)cn1
Standard InChI: InChI=1S/C18H13N5S/c1-22-10-13(7-21-22)15-8-20-18-9-19-14(11-23(15)18)17-6-12-4-2-3-5-16(12)24-17/h2-11H,1H3
Standard InChI Key: POBRYQDAOWBEPS-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: 331.40 | Molecular Weight (Monoisotopic): 331.0892 | AlogP: 4.01 | #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: 2.66 | CX LogP: 2.44 | CX LogD: 2.44 |
| Aromatic Rings: 5 | Heavy Atoms: 24 | QED Weighted: 0.49 | Np Likeness Score: -1.79 |
| 1. (2014) Nitrogen bicyclic compounds as inhibitors for Scyl1 and Grk5, |
Source(1):
