Derivative of Docetaxel

ID: ALA339283

PubChem CID: 10509909

Max Phase: Preclinical

Molecular Formula: C47H65NO15

Molecular Weight: 884.03

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@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(=O)CC(C)(C)C)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C

Standard InChI: InChI=1S/C47H65NO15/c1-24(2)19-28(48-41(56)63-43(8,9)10)34(52)40(55)59-29-21-47(57)38(61-39(54)27-17-15-14-16-18-27)36-45(13,30(50)20-31-46(36,23-58-31)62-26(4)49)37(53)35(33(25(29)3)44(47,11)12)60-32(51)22-42(5,6)7/h14-19,28-31,34-36,38,50,52,57H,20-23H2,1-13H3,(H,48,56)/t28-,29-,30-,31+,34+,35+,36-,38-,45+,46-,47+/m0/s1

Standard InChI Key: RBTZTTNTFIACRD-PWTGBPGFSA-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: 884.03	Molecular Weight (Monoisotopic): 883.4354	AlogP: 4.84	#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: 11.81	CX Basic pKa: ┄	CX LogP: 4.73	CX LogD: 4.73
Aromatic Rings: 1	Heavy Atoms: 63	QED Weighted: 0.14	Np Likeness Score: 1.94

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