Derivative of Docetaxel

ID: ALA340628

PubChem CID: 10581413

Max Phase: Preclinical

Molecular Formula: C45H59NO15

Molecular Weight: 853.96

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: C/C=C/C(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O

Standard InChI: InChI=1S/C45H59NO15/c1-12-16-31(49)58-34-32-24(4)28(57-39(53)33(50)27(19-23(2)3)46-40(54)61-41(6,7)8)21-45(55,42(32,9)10)37(59-38(52)26-17-14-13-15-18-26)35-43(11,36(34)51)29(48)20-30-44(35,22-56-30)60-25(5)47/h12-19,27-30,33-35,37,48,50,55H,20-22H2,1-11H3,(H,46,54)/b16-12+/t27-,28-,29-,30+,33+,34+,35-,37-,43+,44-,45+/m0/s1

Standard InChI Key: VOJYNYYBOHUGQZ-KNRRYGGBSA-N

Molfile:

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M  END

Associated Targets(Human)

A121 (119 Activities)

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

A549 (127892 Activities)

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

HT-29 (80576 Activities)

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

MCF7 (126967 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: 853.96	Molecular Weight (Monoisotopic): 853.3885	AlogP: 3.98	#Rotatable Bonds: 10
Polar Surface Area: 230.52	Molecular Species: NEUTRAL	HBA: 15	HBD: 4
#RO5 Violations: 2	HBA (Lipinski): 16	HBD (Lipinski): 4	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 11.80	CX Basic pKa: ┄	CX LogP: 4.37	CX LogD: 4.37
Aromatic Rings: 1	Heavy Atoms: 61	QED Weighted: 0.11	Np Likeness Score: 2.12

References

1. Ojima I, Slater JC, Michaud E, Kuduk SD, Bounaud PY, Vrignaud P, Bissery MC, Veith JM, Pera P, Bernacki RJ.. (1996) Syntheses and structure-activity relationships of the second-generation antitumor taxoids: exceptional activity against drug-resistant cancer cells., 39 (20): [PMID:8831755] [10.1021/jm9604080]

Derivative of Docetaxel

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source