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ID: ALA115831
Max Phase: Preclinical
Molecular Formula: C20H26N2O3
Molecular Weight: 342.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OCCN(CCO)CCCCN1c2ccccc2Oc2ccccc21
Standard InChI: InChI=1S/C20H26N2O3/c23-15-13-21(14-16-24)11-5-6-12-22-17-7-1-3-9-19(17)25-20-10-4-2-8-18(20)22/h1-4,7-10,23-24H,5-6,11-16H2
Standard InChI Key: LEVXOSZFVAGSTI-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: 342.44 | Molecular Weight (Monoisotopic): 342.1943 | AlogP: 3.00 | #Rotatable Bonds: 9 |
| Polar Surface Area: 56.17 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.23 | CX LogP: 2.38 | CX LogD: 0.55 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.69 | Np Likeness Score: -0.82 |
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):