docetaxel analogue

ID: ALA352336

PubChem CID: 44379392

Max Phase: Preclinical

Molecular Formula: C44H53NO15

Molecular Weight: 835.90

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](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccc(C=O)cc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C

Standard InChI: InChI=1S/C44H53NO15/c1-22-27(57-38(53)33(50)31(45-39(54)60-40(3,4)5)25-16-14-24(20-46)15-17-25)19-44(55)36(58-37(52)26-12-10-9-11-13-26)34-42(8,35(51)32(49)30(22)41(44,6)7)28(48)18-29-43(34,21-56-29)59-23(2)47/h9-17,20,27-29,31-34,36,48-50,55H,18-19,21H2,1-8H3,(H,45,54)/t27-,28-,29+,31-,32+,33+,34-,36-,42+,43-,44+/m0/s1

Standard InChI Key: YPPVYQKSVDBDTJ-BGKJQISDSA-N

Molfile:

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M  END

Associated Targets(non-human)

TUBA1A Tubulin alpha chain (497 Activities)

Discover Target: TUBA1A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

P388 (20296 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mus musculus (284745 Activities)

Explore this target

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: 835.90	Molecular Weight (Monoisotopic): 835.3415	AlogP: 3.07	#Rotatable Bonds: 9
Polar Surface Area: 241.52	Molecular Species: NEUTRAL	HBA: 15	HBD: 5
#RO5 Violations: 2	HBA (Lipinski): 16	HBD (Lipinski): 5	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 11.88	CX Basic pKa: ┄	CX LogP: 2.63	CX LogD: 2.63
Aromatic Rings: 2	Heavy Atoms: 60	QED Weighted: 0.11	Np Likeness Score: 1.87

References

1. Bourzat J, Lavelle F, Commercon A. (1995) Synthesis and biological activity of Para-substituted 3-phenyl docetaxel analogs, 5 (8): [10.1016/0960-894X(95)00118-D]
2. Sivakumar PM, Naga Vignesh, Ramesh Kumar G, Doble M. (2012) Computational approaches to enhance activity of taxanes as antimitotic agent, 21 (9): [10.1007/s00044-011-9779-x]

docetaxel analogue

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source