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Details

Stereochemistry ABSOLUTE
Molecular Formula C72H100N19O15.Ac
Molecular Weight 1696.7059
Optical Activity UNSPECIFIED
Defined Stereocenters 5 / 5
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of AC-225-4-PHENYLBUTYRYL-HIS-D-PHE-ARG-TRP-GLY-LYS(EAHX-DOTA)-NH2

SMILES

[225Ac+3].NC(=N)NCCC[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CN=CN2)NC(=O)CCCC3=CC=CC=C3)C(=O)N[C@@H](CC4=CNC5=C4C=CC=C5)C(=O)NCC(=O)N[C@@H](CCCCNC(=O)CCCCCNC(=O)CN6CCN(CC([O-])=O)CCN(CC([O-])=O)CCN(CC([O-])=O)CC6)C(N)=O

InChI

InChIKey=RIWWFCCTJFKOSZ-HBRISWHXSA-K
InChI=1S/C72H103N19O15.Ac/c73-67(102)55(23-11-13-28-77-60(92)25-8-3-12-27-78-63(95)44-88-30-32-89(45-64(96)97)34-36-91(47-66(100)101)37-35-90(33-31-88)46-65(98)99)83-62(94)43-81-68(103)58(39-51-41-80-54-22-10-9-21-53(51)54)87-69(104)56(24-15-29-79-72(74)75)85-70(105)57(38-50-18-6-2-7-19-50)86-71(106)59(40-52-42-76-48-82-52)84-61(93)26-14-20-49-16-4-1-5-17-49;/h1-2,4-7,9-10,16-19,21-22,41-42,48,55-59,80H,3,8,11-15,20,23-40,43-47H2,(H2,73,102)(H,76,82)(H,77,92)(H,78,95)(H,81,103)(H,83,94)(H,84,93)(H,85,105)(H,86,106)(H,87,104)(H,96,97)(H,98,99)(H,100,101)(H4,74,75,79);/q;+3/p-3/t55-,56-,57-,58-,59-;/m0./s1/i;1-2

HIDE SMILES / InChI

Molecular Formula Ac
Molecular Weight 225.0232
Charge 3
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C72H103N19O15
Molecular Weight 1474.7065
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 5 / 5
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 17:04:03 GMT 2023
Edited
by admin
on Sat Dec 16 17:04:03 GMT 2023
Record UNII
KUM3LNY4CP
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
AC-225-4-PHENYLBUTYRYL-HIS-D-PHE-ARG-TRP-GLY-LYS(EAHX-DOTA)-NH2
Common Name English
DOTA-MELANOCORTIN 1 RECEPTOR LIGAND AC-225
Common Name English
(225AC)-DOTA-MC1RL
Common Name English
Classification Tree Code System Code
FDA ORPHAN DRUG 675618
Created by admin on Sat Dec 16 17:04:03 GMT 2023 , Edited by admin on Sat Dec 16 17:04:03 GMT 2023
Code System Code Type Description
FDA UNII
KUM3LNY4CP
Created by admin on Sat Dec 16 17:04:03 GMT 2023 , Edited by admin on Sat Dec 16 17:04:03 GMT 2023
PRIMARY
CAS
2040467-08-9
Created by admin on Sat Dec 16 17:04:03 GMT 2023 , Edited by admin on Sat Dec 16 17:04:03 GMT 2023
PRIMARY
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TARGET->RADIOLIGAND
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