Derivative of Docetaxel

ID: ALA338714

PubChem CID: 10771641

Max Phase: Preclinical

Molecular Formula: C42H57NO14

Molecular Weight: 799.91

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CO[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/C42H57NO14/c1-21(2)17-25(43-37(50)57-38(5,6)7)30(46)36(49)54-26-19-42(51)34(55-35(48)24-15-13-12-14-16-24)32-40(10,27(45)18-28-41(32,20-53-28)56-23(4)44)33(47)31(52-11)29(22(26)3)39(42,8)9/h12-17,25-28,30-32,34,45-46,51H,18-20H2,1-11H3,(H,43,50)/t25-,26-,27-,28+,30+,31+,32-,34-,40+,41-,42+/m0/s1

Standard InChI Key: JDKGVRYNDNONAO-ZVSXUWHESA-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: 799.91	Molecular Weight (Monoisotopic): 799.3779	AlogP: 3.51	#Rotatable Bonds: 9
Polar Surface Area: 213.45	Molecular Species: NEUTRAL	HBA: 14	HBD: 4
#RO5 Violations: 2	HBA (Lipinski): 15	HBD (Lipinski): 4	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 12.01	CX Basic pKa: ┄	CX LogP: 3.20	CX LogD: 3.20
Aromatic Rings: 1	Heavy Atoms: 57	QED Weighted: 0.16	Np Likeness Score: 2.14

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