ID: ALA1486345
Chembl Id: CHEMBL1486345
PubChem CID: 17757098
Max Phase: Preclinical
Molecular Formula: C21H18N4O3
Molecular Weight: 374.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1noc(C)c1-c1ccc2ncnc(NCc3ccc4c(c3)OCO4)c2c1
Standard InChI: InChI=1S/C21H18N4O3/c1-12-20(13(2)28-25-12)15-4-5-17-16(8-15)21(24-10-23-17)22-9-14-3-6-18-19(7-14)27-11-26-18/h3-8,10H,9,11H2,1-2H3,(H,22,23,24)
Standard InChI Key: WNVUAYHCRBSSSL-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: 374.40 | Molecular Weight (Monoisotopic): 374.1379 | AlogP: 4.24 | #Rotatable Bonds: 4 |
| Polar Surface Area: 82.30 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.70 | CX LogP: 3.18 | CX LogD: 3.18 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.57 | Np Likeness Score: -1.02 |
| 1. PubChem BioAssay data set, |
Source(1):
