ID: ALA3732380
Chembl Id: CHEMBL3732380
PubChem CID: 117801723
Max Phase: Preclinical
Molecular Formula: C11H12N4
Molecular Weight: 200.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CNc1cc(-c2ccc(N)cc2)ncn1
Standard InChI: InChI=1S/C11H12N4/c1-13-11-6-10(14-7-15-11)8-2-4-9(12)5-3-8/h2-7H,12H2,1H3,(H,13,14,15)
Standard InChI Key: ZBLCMYMUYPFPJP-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: 200.25 | Molecular Weight (Monoisotopic): 200.1062 | AlogP: 1.77 | #Rotatable Bonds: 2 |
| Polar Surface Area: 63.83 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.15 | CX LogP: 1.32 | CX LogD: 1.32 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.73 | Np Likeness Score: -1.08 |
| 1. (2014) Nitrogen bicyclic compounds as inhibitors for Scyl1 and Grk5, |
Source(1):
