Derivative of Docetaxel

ID: ALA419594

PubChem CID: 10653256

Max Phase: Preclinical

Molecular Formula: C46H64N2O15

Molecular Weight: 885.02

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCN(CC)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/C46H64N2O15/c1-13-48(14-2)41(56)60-34-32-25(5)29(59-39(54)33(51)28(20-24(3)4)47-40(55)63-42(7,8)9)22-46(57,43(32,10)11)37(61-38(53)27-18-16-15-17-19-27)35-44(12,36(34)52)30(50)21-31-45(35,23-58-31)62-26(6)49/h15-20,28-31,33-35,37,50-51,57H,13-14,21-23H2,1-12H3,(H,47,55)/t28-,29-,30-,31+,33+,34+,35-,37-,44+,45-,46+/m0/s1

Standard InChI Key: JZXSLVMKIGDLES-QCPQBSTPSA-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: 885.02	Molecular Weight (Monoisotopic): 884.4307	AlogP: 4.34	#Rotatable Bonds: 11
Polar Surface Area: 233.76	Molecular Species: NEUTRAL	HBA: 15	HBD: 4
#RO5 Violations: 2	HBA (Lipinski): 17	HBD (Lipinski): 4	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 10.54	CX Basic pKa: ┄	CX LogP: 3.82	CX LogD: 3.82
Aromatic Rings: 1	Heavy Atoms: 63	QED Weighted: 0.14	Np Likeness Score: 1.77

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