2'-[Mu-His-Ser-Ser-Lys-Leu-Gln-PABA]paclitaxe

ID: ALA414995

Chembl Id: CHEMBL414995

PubChem CID: 44424120

Max Phase: Preclinical

Molecular Formula: C89H113N13O27

Molecular Weight: 1796.95

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)OCc3ccc(NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4c[nH]cn4)NC(=O)N4CCOCC4)cc3)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C

Standard InChI:  InChI=1S/C89H113N13O27/c1-48(2)38-60(97-77(112)58(26-18-19-33-90)95-80(115)62(43-103)99-81(116)63(44-104)98-79(114)61(39-57-42-92-47-93-57)100-84(119)102-34-36-122-37-35-102)78(113)96-59(31-32-67(91)108)76(111)94-56-29-27-52(28-30-56)45-123-85(120)127-71(69(53-20-12-9-13-21-53)101-75(110)54-22-14-10-15-23-54)83(118)126-64-41-89(121)74(128-82(117)55-24-16-11-17-25-55)72-87(8,65(107)40-66-88(72,46-124-66)129-51(5)106)73(109)70(125-50(4)105)68(49(64)3)86(89,6)7/h9-17,20-25,27-30,42,47-48,58-66,69-72,74,103-104,107,121H,18-19,26,31-41,43-46,90H2,1-8H3,(H2,91,108)(H,92,93)(H,94,111)(H,95,115)(H,96,113)(H,97,112)(H,98,114)(H,99,116)(H,100,119)(H,101,110)/t58-,59-,60-,61-,62-,63-,64+,65-,66-,69-,70+,71+,72+,74-,87+,88+,89+/m0/s1

Standard InChI Key:  HKKDJLGTRIWOEH-SWPWCHLCSA-N

Alternative Forms

1. Parent:

   

   ALA414995

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

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: 1796.95

Molecular Weight (Monoisotopic): 1795.7869

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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