ID: ALA1869321
Chembl Id: CHEMBL1869321
Cas Number: 1361531-54-5
PubChem CID: 56593033
Max Phase: Preclinical
Molecular Formula: C23H26N4O3
Molecular Weight: 406.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COCC1CCCCN1C(=O)n1ncc(C(O)(c2ccccc2)c2ccccc2)n1
Standard InChI: InChI=1S/C23H26N4O3/c1-30-17-20-14-8-9-15-26(20)22(28)27-24-16-21(25-27)23(29,18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-7,10-13,16,20,29H,8-9,14-15,17H2,1H3
Standard InChI Key: LSXLDKIWQMQUDR-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: 406.49 | Molecular Weight (Monoisotopic): 406.2005 | AlogP: 3.03 | #Rotatable Bonds: 5 |
| Polar Surface Area: 80.48 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.75 | CX Basic pKa: ┄ | CX LogP: 2.85 | CX LogD: 2.85 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.70 | Np Likeness Score: -0.54 |
| 1. PubChem BioAssay data set, |
Source(1):
