DHA-Docetaxel

ID: ALA219521

PubChem CID: 44408068

Max Phase: Preclinical

Molecular Formula: C65H83NO15

Molecular Weight: 1118.37

Molecule Type: Small molecule

Names and Identifiers

Synonyms: DHA-Docetaxel | DHA-Docetaxel|CHEMBL219521

Canonical SMILES:  CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C/CCC(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)C3[C@]4(OC(C)=O)COC4C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1

Standard InChI:  InChI=1S/C65H83NO15/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-34-39-50(69)78-54(52(45-35-30-28-31-36-45)66-60(74)81-61(4,5)6)59(73)77-47-41-65(75)57(79-58(72)46-37-32-29-33-38-46)55-63(9,56(71)53(70)51(43(47)2)62(65,7)8)48(68)40-49-64(55,42-76-49)80-44(3)67/h11-12,14-15,17-18,20-21,23-24,26-33,35-38,47-49,52-55,57,68,70,75H,10,13,16,19,22,25,34,39-42H2,1-9H3,(H,66,74)/b12-11-,15-14-,18-17-,21-20-,24-23-,27-26+/t47-,48-,49?,52-,53+,54+,55?,57-,63+,64-,65+/m0/s1

Standard InChI Key:  MIKGZEBOVNKYMG-DTLBNKEJSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA219521

   DHA-Docetaxel

Molecule Features

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: 1118.37

Molecular Weight (Monoisotopic): 1117.5763

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. Kuznetsova L, Chen J, Sun L, Wu X, Pepe A, Veith JM, Pera P, Bernacki RJ, Ojima I..  (2006)  Syntheses and evaluation of novel fatty acid-second-generation taxoid conjugates as promising anticancer agents.,  16  (4): [PMID:16298526] [10.1016/j.bmcl.2005.10.089]

Source

Source(1):

• Scientific Literature