ID: ALA1594010
Chembl Id: CHEMBL1594010
PubChem CID: 16759570
Max Phase: Preclinical
Molecular Formula: C18H16N4O2
Molecular Weight: 320.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1noc(C)c1-c1ccc2ncnc(NCc3ccco3)c2c1
Standard InChI: InChI=1S/C18H16N4O2/c1-11-17(12(2)24-22-11)13-5-6-16-15(8-13)18(21-10-20-16)19-9-14-4-3-7-23-14/h3-8,10H,9H2,1-2H3,(H,19,20,21)
Standard InChI Key: VKFWKPZUWPMMFW-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: 320.35 | Molecular Weight (Monoisotopic): 320.1273 | AlogP: 4.11 | #Rotatable Bonds: 4 |
| Polar Surface Area: 76.98 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.68 | CX LogP: 2.62 | CX LogD: 2.62 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.61 | Np Likeness Score: -1.54 |
| 1. PubChem BioAssay data set, |
Source(1):
