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

Details

Stereochemistry EPIMERIC
Molecular Formula C38H44F2N6O11
Molecular Weight 798.7864
Optical Activity UNSPECIFIED
Defined Stereocenters 4 / 5
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of DIDESMETHYL-TRP-601

SMILES

CC(C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)C1=NC2=C(C=CC=C2)C=C1)C(C)C)C(=O)N[C@@H](C)C(=O)NC(CC(O)=O)C(=O)COC3=C(F)C=CC=C3F

InChI

InChIKey=ZLCLJYNODFKEEJ-XPPVUYTGSA-N
InChI=1S/C38H44F2N6O11/c1-18(2)31(37(55)41-20(5)34(52)43-26(15-29(48)49)28(47)17-57-33-22(39)10-8-11-23(33)40)46-36(54)27(16-30(50)51)44-38(56)32(19(3)4)45-35(53)25-14-13-21-9-6-7-12-24(21)42-25/h6-14,18-20,26-27,31-32H,15-17H2,1-5H3,(H,41,55)(H,43,52)(H,44,56)(H,45,53)(H,46,54)(H,48,49)(H,50,51)/t20-,26?,27-,31-,32-/m0/s1

HIDE SMILES / InChI

Molecular Formula C38H44F2N6O11
Molecular Weight 798.7864
Charge 0
Count
Stereochemistry EPIMERIC
Additional Stereochemistry No
Defined Stereocenters 4 / 5
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 13:46:17 GMT 2023
Edited
by admin
on Sat Dec 16 13:46:17 GMT 2023
Record UNII
6HHI72UPU8
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
DIDESMETHYL-TRP-601
Common Name English
TRP-601, DIDESMETHYL
Common Name English
Code System Code Type Description
PUBCHEM
137552079
Created by admin on Sat Dec 16 13:46:17 GMT 2023 , Edited by admin on Sat Dec 16 13:46:17 GMT 2023
PRIMARY
CAS
2135438-17-2
Created by admin on Sat Dec 16 13:46:17 GMT 2023 , Edited by admin on Sat Dec 16 13:46:17 GMT 2023
PRIMARY
FDA UNII
6HHI72UPU8
Created by admin on Sat Dec 16 13:46:17 GMT 2023 , Edited by admin on Sat Dec 16 13:46:17 GMT 2023
PRIMARY
Related Record Type Details
TARGET -> INHIBITOR
IC50
TARGET -> INHIBITOR
IC50
Related Record Type Details
PARENT -> METABOLITE ACTIVE