U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C83H109ClN14O20S4
Molecular Weight 1786.548
Optical Activity UNSPECIFIED
Defined Stereocenters 17 / 17
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of NENDRATAREOTIDE UZATANSINE

SMILES

[H][C@@]12O[C@@]1(C)[C@H](CC(=O)N(C)C3=C(Cl)C(OC)=CC(C\C(C)=C\C=C\[C@@H](OC)[C@@]4(O)C[C@]([H])(OC(=O)N4)[C@H]2C)=C3)OC(=O)[C@H](C)N(C)C(=O)CCSSC[C@H](NC(=O)[C@@H]5CSSC[C@H](NC(=O)[C@H](N)CC6=CC=CC=C6)C(=O)N[C@@H](CC7=CC=C(O)C=C7)C(=O)N[C@H](CC8=CNC9=CC=CC=C89)C(=O)N[C@@H](CCCCN)C(=O)N[C@@]([H])([C@@H](C)O)C(=O)N5)C(N)=O

InChI

InChIKey=JVPMJFUBODFGNB-UFDFPQQFSA-N
InChI=1S/C83H109ClN14O20S4/c1-44-18-17-24-65(115-9)83(113)39-64(116-81(112)96-83)45(2)71-82(5,118-71)66(38-68(102)98(7)62-35-50(32-44)36-63(114-8)69(62)84)117-80(111)46(3)97(6)67(101)29-31-119-120-41-59(72(87)103)92-78(109)61-43-122-121-42-60(93-73(104)54(86)33-48-19-11-10-12-20-48)77(108)90-57(34-49-25-27-52(100)28-26-49)75(106)91-58(37-51-40-88-55-22-14-13-21-53(51)55)76(107)89-56(23-15-16-30-85)74(105)95-70(47(4)99)79(110)94-61/h10-14,17-22,24-28,35-36,40,45-47,54,56-61,64-66,70-71,88,99-100,113H,15-16,23,29-34,37-39,41-43,85-86H2,1-9H3,(H2,87,103)(H,89,107)(H,90,108)(H,91,106)(H,92,109)(H,93,104)(H,94,110)(H,95,105)(H,96,112)/b24-17+,44-18+/t45-,46+,47-,54-,56+,57+,58-,59+,60+,61+,64+,65-,66+,70+,71+,82+,83+/m1/s1

HIDE SMILES / InChI

Molecular Formula C83H109ClN14O20S4
Molecular Weight 1786.548
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 17 / 17
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 11:48:36 UTC 2023
Edited
by admin
on Sat Dec 16 11:48:36 UTC 2023
Record UNII
L8993M383E
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
NENDRATAREOTIDE UZATANSINE
INN  
Official Name English
nendratareotide uzatansine [INN]
Common Name English
PEN-221
Common Name English
Classification Tree Code System Code
FDA ORPHAN DRUG 673318
Created by admin on Sat Dec 16 11:48:36 UTC 2023 , Edited by admin on Sat Dec 16 11:48:36 UTC 2023
FDA ORPHAN DRUG 630018
Created by admin on Sat Dec 16 11:48:36 UTC 2023 , Edited by admin on Sat Dec 16 11:48:36 UTC 2023
Code System Code Type Description
CAS
1853254-97-3
Created by admin on Sat Dec 16 11:48:36 UTC 2023 , Edited by admin on Sat Dec 16 11:48:36 UTC 2023
PRIMARY
NCI_THESAURUS
C131562
Created by admin on Sat Dec 16 11:48:36 UTC 2023 , Edited by admin on Sat Dec 16 11:48:36 UTC 2023
PRIMARY
PUBCHEM
118634103
Created by admin on Sat Dec 16 11:48:36 UTC 2023 , Edited by admin on Sat Dec 16 11:48:36 UTC 2023
PRIMARY
FDA UNII
L8993M383E
Created by admin on Sat Dec 16 11:48:36 UTC 2023 , Edited by admin on Sat Dec 16 11:48:36 UTC 2023
PRIMARY
INN
11298
Created by admin on Sat Dec 16 11:48:36 UTC 2023 , Edited by admin on Sat Dec 16 11:48:36 UTC 2023
PRIMARY INN
Related Record Type Details
TOXIN -> CONJUGATE
TARGET -> INHIBITOR
Related Record Type Details
ACTIVE MOIETY