ID: ALA3989009
Chembl Id: CHEMBL3989009
PubChem CID: 134158319
Max Phase: Preclinical
Molecular Formula: C17H16N6O2
Molecular Weight: 336.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1noc2ccc(-c3cnc4ccc(N5CCOCC5)nn34)cc12
Standard InChI: InChI=1S/C17H16N6O2/c18-17-12-9-11(1-2-14(12)25-21-17)13-10-19-15-3-4-16(20-23(13)15)22-5-7-24-8-6-22/h1-4,9-10H,5-8H2,(H2,18,21)
Standard InChI Key: JDOBFSQCUPMPBI-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: 336.36 | Molecular Weight (Monoisotopic): 336.1335 | AlogP: 1.96 | #Rotatable Bonds: 2 |
| Polar Surface Area: 94.71 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.98 | CX LogP: 1.85 | CX LogD: 1.85 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.60 | Np Likeness Score: -1.98 |
| 1. University of Dundee. (2021) University of Dundee, Small-Polar-MMV Screening Library, [10.6019/CHEMBL3988442] |
Source(1):
