Derivative of Docetaxel

ID: ALA435607

PubChem CID: 11803820

Max Phase: Preclinical

Molecular Formula: C48H65NO15

Molecular Weight: 896.04

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)C3CCCCC3)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/C48H65NO15/c1-25(2)21-30(49-43(57)64-44(5,6)7)35(52)42(56)60-31-23-48(58)39(62-41(55)29-19-15-12-16-20-29)37-46(10,32(51)22-33-47(37,24-59-33)63-27(4)50)38(53)36(34(26(31)3)45(48,8)9)61-40(54)28-17-13-11-14-18-28/h12,15-16,19-21,28,30-33,35-37,39,51-52,58H,11,13-14,17-18,22-24H2,1-10H3,(H,49,57)/t30-,31-,32-,33+,35+,36+,37-,39-,46+,47-,48+/m0/s1

Standard InChI Key: MOXGINMUMGCSQN-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: 896.04	Molecular Weight (Monoisotopic): 895.4354	AlogP: 4.98	#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: 5.11	CX LogD: 5.11
Aromatic Rings: 1	Heavy Atoms: 64	QED Weighted: 0.14	Np Likeness Score: 1.86

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