(3S,7S)-19-(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)-5,13-dioxo-4,6,12,14-tetraazanonadecane-1,3,7-tricarboxylic acid

ID: ALA4446332

Chembl Id: CHEMBL4446332

PubChem CID: 155518502

Max Phase: Preclinical

Molecular Formula: C71H88N8O23

Molecular Weight: 1421.52

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(CCCCCNC(=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/C71H88N8O23/c1-40-49(37-71(96)60(101-64(92)45-26-15-9-16-27-45)58-69(6,50(82)36-51-70(58,39-97-51)102-42(3)81)59(86)56(98-41(2)80)54(40)68(71,4)5)99-65(93)57(55(43-22-11-7-12-23-43)76-61(87)44-24-13-8-14-25-44)100-53(85)30-21-28-46-38-79(78-77-46)35-20-10-18-33-72-66(94)73-34-19-17-29-47(62(88)89)74-67(95)75-48(63(90)91)31-32-52(83)84/h7-9,11-16,22-27,38,47-51,55-58,60,82,96H,10,17-21,28-37,39H2,1-6H3,(H,76,87)(H,83,84)(H,88,89)(H,90,91)(H2,72,73,94)(H2,74,75,95)/t47-,48-,49-,50-,51+,55-,56+,57+,58-,60-,69+,70-,71+/m0/s1

Standard InChI Key:  HDEUBOSPWPCYFN-ZKGWKLLTSA-N

Alternative Forms

1. Parent:

   

   ALA4446332

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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: 1421.52

Molecular Weight (Monoisotopic): 1420.5962

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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