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ID: ALA203418
Max Phase: Preclinical
Molecular Formula: C24H29Cl3N5O7P3
Molecular Weight: 698.81
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1c2ccccc2C(=O)c2c(NCCNP34=NP(Cl)(=NP(Cl)(Cl)=N3)OCCOCCOCCOCCO4)cccc21
Standard InChI: InChI=1S/C24H29Cl3N5O7P3/c25-40(26)30-41(27)32-42(31-40,39-17-15-37-13-11-35-10-12-36-14-16-38-41)29-9-8-28-21-7-3-6-20-22(21)24(34)19-5-2-1-4-18(19)23(20)33/h1-7,28-29H,8-17H2
Standard InChI Key: COBFEIQVHLRLQY-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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P388 20296 Activities
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L1210 27553 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: 698.81 | Molecular Weight (Monoisotopic): 697.0345 | AlogP: 7.13 | #Rotatable Bonds: 5 |
| Polar Surface Area: 141.43 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 2 |
| #RO5 Violations: 3 | HBA (Lipinski): 12 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: | CX Basic pKa: 2.78 | CX LogP: 2.96 | CX LogD: 2.96 |
| Aromatic Rings: 2 | Heavy Atoms: 42 | QED Weighted: 0.21 | Np Likeness Score: -0.25 |
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):