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ID: ALA199933
Max Phase: Preclinical
Molecular Formula: C30H44Cl3N8O7P3
Molecular Weight: 828.01
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1c2ccccc2C(=O)c2c(NCCNP34=NP(NCCCl)(=NP(NCCCl)(NCCCl)=N3)OCCOCCOCCOCCO4)cccc21
Standard InChI: InChI=1S/C30H44Cl3N8O7P3/c31-8-11-35-49(36-12-9-32)39-50(37-13-10-33)41-51(40-49,48-23-21-46-19-17-44-16-18-45-20-22-47-50)38-15-14-34-27-7-3-6-26-28(27)30(43)25-5-2-1-4-24(25)29(26)42/h1-7,34-38H,8-23H2
Standard InChI Key: YFWLZJMSNJAZQQ-UHFFFAOYSA-N
Associated Targets(Human)
HL-60 67320 Activities
MOLT-4 49676 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
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Properties
| Molecular Weight: 828.01 | Molecular Weight (Monoisotopic): 826.1611 | AlogP: 5.90 | #Rotatable Bonds: 14 |
| Polar Surface Area: 177.52 | Molecular Species: NEUTRAL | HBA: 15 | HBD: 5 |
| #RO5 Violations: 3 | HBA (Lipinski): 15 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: | CX Basic pKa: 4.33 | CX LogP: 1.97 | CX LogD: 1.97 |
| Aromatic Rings: 2 | Heavy Atoms: 51 | QED Weighted: 0.07 | Np Likeness Score: -0.16 |
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):