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ID: ALA115767
Max Phase: Preclinical
Molecular Formula: C20H23N3O3
Molecular Weight: 353.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CN1CCN(CCO)CC1)N1c2ccccc2Oc2ccccc21
Standard InChI: InChI=1S/C20H23N3O3/c24-14-13-21-9-11-22(12-10-21)15-20(25)23-16-5-1-3-7-18(16)26-19-8-4-2-6-17(19)23/h1-8,24H,9-15H2
Standard InChI Key: SWGBEONZWWQJCG-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: 353.42 | Molecular Weight (Monoisotopic): 353.1739 | AlogP: 2.07 | #Rotatable Bonds: 4 |
| Polar Surface Area: 56.25 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.03 | CX LogP: 1.31 | CX LogD: 1.15 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.91 | Np Likeness Score: -0.87 |
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):