2'-Deoxyzebularine 3',5'-Bis[naphthyl(ethoxydimethylglycinyl)]phosphate

ID: ALA506561

PubChem CID: 25155583

Max Phase: Preclinical

Molecular Formula: C41H48N4O12P2

Molecular Weight: 850.80

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Synonyms: 2'-Deoxyzebularine 3',5'-Bis[Naphthyl(Ethoxydimethylglycinyl)]Phosphate | 3',5'-Bis[Naphthyloxy(Ethyloxydimethylglycinyl)]Phosphoramidate | CHEMBL506561|3',5'-Bis[Naphthyloxy(Ethyloxydimethylglycinyl)]Phosphoramidate|2'-Deoxyzebularine 3',5'-Bis[naphthyl(ethoxydimethylglycinyl)]phosphate

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

Molfile:

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M  END

Associated Targets(Human)

CFPAC-1 (421 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

T-24 (2342 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HCT-15 (51914 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

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

Calculated 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]

2'-Deoxyzebularine 3',5'-Bis[naphthyl(ethoxydimethylglycinyl)]phosphate

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source