Derivative of Docetaxel

ID: ALA341465

PubChem CID: 10557570

Max Phase: Preclinical

Molecular Formula: C45H60N2O15

Molecular Weight: 868.97

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: C=CCNC(=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/C45H60N2O15/c1-12-18-46-39(54)59-33-31-24(4)28(58-38(53)32(50)27(19-23(2)3)47-40(55)62-41(6,7)8)21-45(56,42(31,9)10)36(60-37(52)26-16-14-13-15-17-26)34-43(11,35(33)51)29(49)20-30-44(34,22-57-30)61-25(5)48/h12-17,19,27-30,32-34,36,49-50,56H,1,18,20-22H2,2-11H3,(H,46,54)(H,47,55)/t27-,28-,29-,30+,32+,33+,34-,36-,43+,44-,45+/m0/s1

Standard InChI Key: YZTJUARWZFSDSN-BYOOWSCBSA-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: 868.97	Molecular Weight (Monoisotopic): 868.3994	AlogP: 3.77	#Rotatable Bonds: 11
Polar Surface Area: 242.55	Molecular Species: NEUTRAL	HBA: 15	HBD: 5
#RO5 Violations: 2	HBA (Lipinski): 17	HBD (Lipinski): 5	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 10.93	CX Basic pKa: ┄	CX LogP: 3.62	CX LogD: 3.62
Aromatic Rings: 1	Heavy Atoms: 62	QED Weighted: 0.12	Np Likeness Score: 1.90

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