ID: ALA111869
Chembl Id: CHEMBL111869
PubChem CID: 667579
Max Phase: Preclinical
Molecular Formula: C18H20N2O2
Molecular Weight: 296.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCN(CC)CC(=O)N1c2ccccc2Oc2ccccc21
Standard InChI: InChI=1S/C18H20N2O2/c1-3-19(4-2)13-18(21)20-14-9-5-7-11-16(14)22-17-12-8-6-10-15(17)20/h5-12H,3-4,13H2,1-2H3
Standard InChI Key: HJULFWPABDXFGC-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 |
|---|
| 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: 296.37 | Molecular Weight (Monoisotopic): 296.1525 | AlogP: 3.80 | #Rotatable Bonds: 4 |
| Polar Surface Area: 32.78 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.52 | CX LogP: 2.87 | CX LogD: 2.50 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.86 | Np Likeness Score: -0.78 |
| 1. Thimmaiah KN, Horton JK, Seshadri R, Israel M, Houghton JA, Harwood FC, Houghton PJ.. (1992) Synthesis and chemical characterization of N-substituted phenoxazines directed toward reversing vinca alkaloid resistance in multidrug-resistant cancer cells., 35 (18): [PMID:1527786] [10.1021/jm00096a009] |
Source(1):
