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ID: ALA382267
Max Phase: Preclinical
Molecular Formula: C8H16Cl4N3O5P3
Molecular Weight: 468.97
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: ClP1(Cl)=NP2(Cl)=NP(Cl)(=N1)OCCOCCOCCOCCO2
Standard InChI: InChI=1S/C8H16Cl4N3O5P3/c9-21(10)13-22(11)15-23(12,14-21)20-8-6-18-4-2-16-1-3-17-5-7-19-22/h1-8H2
Standard InChI Key: YXXZLWFIRYHKLU-UHFFFAOYSA-N
Associated Targets(Human)
MOLT-4 49676 Activities
HL-60 67320 Activities
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Associated Targets(non-human)
BALB/3T3 534 Activities
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L1210 27553 Activities
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P388 20296 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: 468.97 | Molecular Weight (Monoisotopic): 466.9057 | AlogP: 5.89 | #Rotatable Bonds: 0 |
| Polar Surface Area: 83.23 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 0.90 | CX LogP: 1.08 | CX LogD: 1.08 |
| Aromatic Rings: 0 | Heavy Atoms: 23 | QED Weighted: 0.41 | Np Likeness Score: -0.23 |
References
| 1. Siwy M, Sek D, Kaczmarczyk B, Jaroszewicz I, Nasulewicz A, Pelczyñska M, Nevozhay D, Opolski A.. (2006) Synthesis and in vitro antileukemic activity of some new 1,3-(oxytetraethylenoxy)cyclotriphosphazene derivatives., 49 (2): [PMID:16420065] [10.1021/jm0490078] |
Source
Source(1):