Derivative of Docetaxel

ID: ALA421653

PubChem CID: 9854314

Max Phase: Preclinical

Molecular Formula: C46H62N2O16

Molecular Weight: 899.00

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)N3CCOCC3)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/C46H62N2O16/c1-24(2)20-28(47-40(55)64-42(5,6)7)33(51)39(54)60-29-22-46(57)37(62-38(53)27-14-12-11-13-15-27)35-44(10,30(50)21-31-45(35,23-59-31)63-26(4)49)36(52)34(32(25(29)3)43(46,8)9)61-41(56)48-16-18-58-19-17-48/h11-15,20,28-31,33-35,37,50-51,57H,16-19,21-23H2,1-10H3,(H,47,55)/t28-,29-,30-,31+,33+,34+,35-,37-,44+,45-,46+/m0/s1

Standard InChI Key: ANJLHYZDZDQDIY-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: 899.00	Molecular Weight (Monoisotopic): 898.4099	AlogP: 3.33	#Rotatable Bonds: 9
Polar Surface Area: 242.99	Molecular Species: NEUTRAL	HBA: 16	HBD: 4
#RO5 Violations: 2	HBA (Lipinski): 18	HBD (Lipinski): 4	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 10.93	CX Basic pKa: ┄	CX LogP: 2.89	CX LogD: 2.89
Aromatic Rings: 1	Heavy Atoms: 64	QED Weighted: 0.16	Np Likeness Score: 1.66

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