2-benzyloxy-1-hydroxy-10,14,17,17-tetramethyl-4,12,15-tri(methylcarbonyloxy)-11-oxo-(1S,2S,3R,4S,7R,9S,10S,12R,15S)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl 3-(2-naphthyl)-(E)-2-propenoate

ID: ALA274230

PubChem CID: 44401198

Max Phase: Preclinical

Molecular Formula: C46H50O12

Molecular Weight: 794.89

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](OC(=O)/C=C/c3ccc4ccccc4c3)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OCc2ccccc2)[C@]2(O)C[C@H](OC(C)=O)C(C)=C1C2(C)C

Standard InChI: InChI=1S/C46H50O12/c1-26-34(55-27(2)47)23-46(52)42(53-24-31-13-9-8-10-14-31)40-44(7,41(51)39(56-28(3)48)38(26)43(46,5)6)35(22-36-45(40,25-54-36)58-29(4)49)57-37(50)20-18-30-17-19-32-15-11-12-16-33(32)21-30/h8-21,34-36,39-40,42,52H,22-25H2,1-7H3/b20-18+/t34-,35-,36+,39+,40-,42-,44+,45-,46+/m0/s1

Standard InChI Key: RRSNUPQDTKBGJR-UCSCVOGHSA-N

Molfile:

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M  END

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: 794.89	Molecular Weight (Monoisotopic): 794.3302	AlogP: 6.00	#Rotatable Bonds: 9
Polar Surface Area: 160.96	Molecular Species: NEUTRAL	HBA: 12	HBD: 1
#RO5 Violations: 3	HBA (Lipinski): 12	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 12.27	CX Basic pKa: ┄	CX LogP: 5.38	CX LogD: 5.38
Aromatic Rings: 3	Heavy Atoms: 58	QED Weighted: 0.12	Np Likeness Score: 2.09

References

1. Ojima I, Borella CP, Wu X, Bounaud PY, Oderda CF, Sturm M, Miller ML, Chakravarty S, Chen J, Huang Q, Pera P, Brooks TA, Baer MR, Bernacki RJ.. (2005) Design, synthesis and structure-activity relationships of novel taxane-based multidrug resistance reversal agents., 48 (6): [PMID:15771464] [10.1021/jm049483y]

2-benzyloxy-1-hydroxy-10,14,17,17-tetramethyl-4,12,15-tri(methylcarbonyloxy)-11-oxo-(1S,2S,3R,4S,7R,9S,10S,12R,15S)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl 3-(2-naphthyl)-(E)-2-propenoate

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Biocomponents

Calculated Properties

References

Source