Derivative of Docetaxel

ID: ALA338256

PubChem CID: 10843441

Max Phase: Preclinical

Molecular Formula: C48H66N2O15

Molecular Weight: 911.05

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)NC3CCCCC3)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/C48H66N2O15/c1-25(2)21-30(50-43(58)65-44(5,6)7)35(53)41(56)61-31-23-48(59)39(63-40(55)28-17-13-11-14-18-28)37-46(10,32(52)22-33-47(37,24-60-33)64-27(4)51)38(54)36(34(26(31)3)45(48,8)9)62-42(57)49-29-19-15-12-16-20-29/h11,13-14,17-18,21,29-33,35-37,39,52-53,59H,12,15-16,19-20,22-24H2,1-10H3,(H,49,57)(H,50,58)/t30-,31-,32-,33+,35+,36+,37-,39-,46+,47-,48+/m0/s1

Standard InChI Key: BVIZOZSLJGTFRG-FPVCOEBPSA-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: 911.05	Molecular Weight (Monoisotopic): 910.4463	AlogP: 4.92	#Rotatable Bonds: 10
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: 4.68	CX LogD: 4.68
Aromatic Rings: 1	Heavy Atoms: 65	QED Weighted: 0.12	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