Mu-Ser-Ser-Lys-Tyr-Gln-NH-(CH)2-NH(Me)-paclitaxel

ID: ALA229409

Chembl Id: CHEMBL229409

PubChem CID: 44424122

Max Phase: Preclinical

Molecular Formula: C82H105N11O26

Molecular Weight: 1660.79

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@@H]3OC[C@]3(OC(C)=O)[C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@@H](OC(=O)[C@H](OC(=O)N(C)CCNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)N3CCOCC3)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C

Standard InChI:  InChI=1S/C82H105N11O26/c1-45-58(41-82(112)68(118-75(108)51-23-15-10-16-24-51)66-80(6,59(99)40-60-81(66,44-114-60)119-47(3)97)67(101)64(115-46(2)96)62(45)79(82,4)5)116-76(109)65(63(49-19-11-8-12-20-49)91-69(102)50-21-13-9-14-22-50)117-78(111)92(7)34-33-85-70(103)54(30-31-61(84)100)87-72(105)55(39-48-26-28-52(98)29-27-48)88-71(104)53(25-17-18-32-83)86-73(106)56(42-94)89-74(107)57(43-95)90-77(110)93-35-37-113-38-36-93/h8-16,19-24,26-29,53-60,63-66,68,94-95,98-99,112H,17-18,25,30-44,83H2,1-7H3,(H2,84,100)(H,85,103)(H,86,106)(H,87,105)(H,88,104)(H,89,107)(H,90,110)(H,91,102)/t53-,54-,55-,56-,57-,58+,59-,60-,63-,64+,65+,66+,68-,80+,81+,82+/m0/s1

Standard InChI Key:  WDSGYZORZBSHHY-BYMFJHLASA-N

Alternative Forms

1. Parent:

   

   ALA229409

   [(1S,2S,3S,4R,7S,9S,10S,12R,15R)-4,12-diacetyloxy-15-[(2R,3S)-2-[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-(morpholine-4-carbonylamino)propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]am

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: 1660.79

Molecular Weight (Monoisotopic): 1659.7232

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References

1. Kumar SK, Williams SA, Isaacs JT, Denmeade SR, Khan SR..  (2007)  Modulating paclitaxel bioavailability for targeting prostate cancer.,  15  (14): [PMID:17502149] [10.1016/j.bmc.2007.04.029]

Source

Source(1):

• Scientific Literature