ID: ALA1333735
Chembl Id: CHEMBL1333735
PubChem CID: 4464266
Max Phase: Preclinical
Molecular Formula: C21H15N3O
Molecular Weight: 325.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1ncnc2c1C(c1ccccc1)c1c(ccc3ccccc13)O2
Standard InChI: InChI=1S/C21H15N3O/c22-20-19-17(14-7-2-1-3-8-14)18-15-9-5-4-6-13(15)10-11-16(18)25-21(19)24-12-23-20/h1-12,17H,(H2,22,23,24)
Standard InChI Key: JJGHVQNGNRZIMN-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 |
|---|
| 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: 325.37 | Molecular Weight (Monoisotopic): 325.1215 | AlogP: 4.50 | #Rotatable Bonds: 1 |
| Polar Surface Area: 61.03 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.47 | CX LogP: 4.44 | CX LogD: 4.44 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.49 | Np Likeness Score: -0.35 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source(1):
