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ID: ALA115398
Max Phase: Preclinical
Molecular Formula: C20H24N2O
Molecular Weight: 308.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc2c(c1)Oc1ccccc1N2CCCCN1CCCC1
Standard InChI: InChI=1S/C20H24N2O/c1-3-11-19-17(9-1)22(18-10-2-4-12-20(18)23-19)16-8-7-15-21-13-5-6-14-21/h1-4,9-12H,5-8,13-16H2
Standard InChI Key: PBHLXXNCNOMPMA-UHFFFAOYSA-N
Associated Targets(Human)
KB 17409 Activities
GC3/Cl 69 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 308.43 | Molecular Weight (Monoisotopic): 308.1889 | AlogP: 4.81 | #Rotatable Bonds: 5 |
| Polar Surface Area: 15.71 | Molecular Species: BASE | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.86 | CX LogP: 4.17 | CX LogD: 1.74 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.74 | Np Likeness Score: -0.88 |
References
| 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
Source(1):