(S)-2-(3-((S)-5-(6-(4-(4-(((1S,2R)-1-benzamido-3-(((2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-diacetoxy-12-(benzoyloxy)-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-1H-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxet-9-yl)oxy)-3-oxo-1-phenylpropan-2-yl)oxy)-4-oxobutyl)-1H-1,2,3-triazol-1-yl)hexanamido)-1-carboxypentyl)ureido)pentanedioic acid

ID: ALA4583743

Chembl Id: CHEMBL4583743

PubChem CID: 155565791

Max Phase: Preclinical

Molecular Formula: C71H87N7O23

Molecular Weight: 1406.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](OC(=O)CCCc4cn(CCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)nn4)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O

Standard InChI:  InChI=1S/C71H87N7O23/c1-40-49(37-71(95)61(100-65(92)45-26-15-9-16-27-45)59-69(6,50(81)36-51-70(59,39-96-51)101-42(3)80)60(86)57(97-41(2)79)55(40)68(71,4)5)98-66(93)58(56(43-22-11-7-12-23-43)75-62(87)44-24-13-8-14-25-44)99-54(85)31-21-28-46-38-78(77-76-46)35-20-10-17-30-52(82)72-34-19-18-29-47(63(88)89)73-67(94)74-48(64(90)91)32-33-53(83)84/h7-9,11-16,22-27,38,47-51,56-59,61,81,95H,10,17-21,28-37,39H2,1-6H3,(H,72,82)(H,75,87)(H,83,84)(H,88,89)(H,90,91)(H2,73,74,94)/t47-,48-,49-,50-,51+,56-,57+,58+,59-,61-,69+,70-,71+/m0/s1

Standard InChI Key:  KSTKWJUGOWRKGV-OMWLMIPASA-N

Alternative Forms

1. Parent:

   

   ALA4583743

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1406.50

Molecular Weight (Monoisotopic): 1405.5853

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References

1. Machulkin AE, Skvortsov DA, Ivanenkov YA, Ber AP, Kavalchuk MV, Aladinskaya AV, Uspenskaya AA, Shafikov RR, Plotnikova EA, Yakubovskaya RI, Nimenko EA, Zyk NU, Beloglazkina EK, Zyk NV, Koteliansky VE, Majouga AG..  (2019)  Synthesis and biological evaluation of PSMA-targeting paclitaxel conjugates.,  29  (16): [PMID:31248772] [10.1016/j.bmcl.2019.06.035]

Source

Source(1):

• Scientific Literature