(S)-2-(3-((S)-1-carboxy-5-(11-(4-(4-(((2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-diacetoxy-9-(((2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy)-12-(benzoyloxy)-11-hydroxy-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-4-yl)oxy)-4-oxobutyl)-1H-1,2,3-triazol-1-yl)undecanamido)pentyl)ureido)pentanedioic acid

ID: ALA4436815

Chembl Id: CHEMBL4436815

PubChem CID: 155512201

Max Phase: Preclinical

Molecular Formula: C76H97N7O23

Molecular Weight: 1476.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](OC(=O)CCCc3cn(CCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)nn3)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](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C

Standard InChI:  InChI=1S/C76H97N7O23/c1-45-54(103-71(98)62(90)61(48-27-16-13-17-28-48)80-67(92)49-29-18-14-19-30-49)42-76(100)66(105-70(97)50-31-20-15-21-32-50)64-74(6,65(91)63(102-46(2)84)60(45)73(76,4)5)55(41-56-75(64,44-101-56)106-47(3)85)104-59(89)36-26-33-51-43-83(82-81-51)40-25-12-10-8-7-9-11-22-35-57(86)77-39-24-23-34-52(68(93)94)78-72(99)79-53(69(95)96)37-38-58(87)88/h13-21,27-32,43,52-56,61-64,66,90,100H,7-12,22-26,33-42,44H2,1-6H3,(H,77,86)(H,80,92)(H,87,88)(H,93,94)(H,95,96)(H2,78,79,99)/t52-,53-,54-,55-,56+,61-,62+,63+,64-,66-,74+,75-,76+/m0/s1

Standard InChI Key:  DWWFHCOLHVQNEZ-PCNXQZNOSA-N

Alternative Forms

1. Parent:

   

   ALA4436815

   ---

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: 1476.64

Molecular Weight (Monoisotopic): 1475.6636

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HBA (Lipinski): ┄

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#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

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Np Likeness Score: ┄

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