ID: ALA112187
Chembl Id: CHEMBL112187
Cas Number: 142744-97-6
PubChem CID: 10359157
Max Phase: Preclinical
Molecular Formula: C19H24N2O3
Molecular Weight: 328.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: OCCN(CCO)CCCN1c2ccccc2Oc2ccccc21
Standard InChI: InChI=1S/C19H24N2O3/c22-14-12-20(13-15-23)10-5-11-21-16-6-1-3-8-18(16)24-19-9-4-2-7-17(19)21/h1-4,6-9,22-23H,5,10-15H2
Standard InChI Key: NZHJHACWXBHOIZ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 328.41 | Molecular Weight (Monoisotopic): 328.1787 | AlogP: 2.61 | #Rotatable Bonds: 8 |
| Polar Surface Area: 56.17 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.66 | CX LogP: 1.86 | CX LogD: 0.58 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.78 | Np Likeness Score: -0.85 |
| 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] |
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