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ID: ALA506561
Max Phase: Preclinical
Molecular Formula: C41H48N4O12P2
Molecular Weight: 850.80
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (2): 2'-Deoxyzebularine 3',5'-Bis[Naphthyl(Ethoxydimethylglycinyl)]Phosphate | 3',5'-Bis[Naphthyloxy(Ethyloxydimethylglycinyl)]Phosphoramidate
Synonyms from Alternative Forms(2):
Canonical SMILES: CCOC(=O)C(C)(C)NP(=O)(OC[C@H]1O[C@@H](n2cccnc2=O)C[C@@H]1OP(=O)(NC(C)(C)C(=O)OCC)Oc1cccc2ccccc12)Oc1cccc2ccccc12
Standard InChI: InChI=1S/C41H48N4O12P2/c1-7-51-37(46)40(3,4)43-58(49,55-32-22-13-18-28-16-9-11-20-30(28)32)53-27-35-34(26-36(54-35)45-25-15-24-42-39(45)48)57-59(50,44-41(5,6)38(47)52-8-2)56-33-23-14-19-29-17-10-12-21-31(29)33/h9-25,34-36H,7-8,26-27H2,1-6H3,(H,43,49)(H,44,50)/t34-,35+,36+,58?,59?/m0/s1
Standard InChI Key: RNQNYIOKNKMDCD-DHSRDTRDSA-N
Associated Targets(Human)
CFPAC-1 421 Activities
T-24 2342 Activities
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HCT-15 51914 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: 850.80 | Molecular Weight (Monoisotopic): 850.2744 | AlogP: 7.48 | #Rotatable Bonds: 18 |
| Polar Surface Area: 191.84 | Molecular Species: NEUTRAL | HBA: 14 | HBD: 2 |
| #RO5 Violations: 3 | HBA (Lipinski): 16 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 9.86 | CX Basic pKa: | CX LogP: 5.76 | CX LogD: 5.76 |
| Aromatic Rings: 5 | Heavy Atoms: 59 | QED Weighted: 0.07 | Np Likeness Score: -0.07 |
References
| 1. Yoo CB, Valente R, Congiatu C, Gavazza F, Angel A, Siddiqui MA, Jones PA, McGuigan C, Marquez VE.. (2008) Activation of p16 gene silenced by DNA methylation in cancer cells by phosphoramidate derivatives of 2'-deoxyzebularine., 51 (23): [PMID:19006382] [10.1021/jm8005965] |
| 2. Yoo CB, Valente R, Congiatu C, Gavazza F, Angel A, Siddiqui MA, Jones PA, McGuigan C, Marquez VE.. (2008) Activation of p16 gene silenced by DNA methylation in cancer cells by phosphoramidate derivatives of 2'-deoxyzebularine., 51 (23): [PMID:19006382] [10.1021/jm8005965] |
Source
Source(1):