ID: ALA1421893
Chembl Id: CHEMBL1421893
PubChem CID: 2949651
Max Phase: Preclinical
Molecular Formula: C18H18N4O
Molecular Weight: 306.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cn1nnc2cc(C(=O)N3CCC(c4ccccc4)C3)ccc21
Standard InChI: InChI=1S/C18H18N4O/c1-21-17-8-7-14(11-16(17)19-20-21)18(23)22-10-9-15(12-22)13-5-3-2-4-6-13/h2-8,11,15H,9-10,12H2,1H3
Standard InChI Key: NUBNNRCOFYVYFP-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: 306.37 | Molecular Weight (Monoisotopic): 306.1481 | AlogP: 2.60 | #Rotatable Bonds: 2 |
| Polar Surface Area: 51.02 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.63 | CX LogD: 2.63 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.73 | Np Likeness Score: -1.95 |
| 1. PubChem BioAssay data set, |
Source(1):
