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Details

Stereochemistry ABSOLUTE
Molecular Formula C27H25Cl2F6N3O3
Molecular Weight 624.402
Optical Activity UNSPECIFIED
Defined Stereocenters 2 / 2
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of DNK-333

SMILES

CN([C@H](CC1=CC=C(Cl)C(Cl)=C1)\C=C\C(=O)N[C@@H]2CCCCNC2=O)C(=O)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F

InChI

InChIKey=BHCJHYIMNHXLOM-WVDRJWPYSA-N
InChI=1S/C27H25Cl2F6N3O3/c1-38(25(41)16-12-17(26(30,31)32)14-18(13-16)27(33,34)35)19(10-15-5-7-20(28)21(29)11-15)6-8-23(39)37-22-4-2-3-9-36-24(22)40/h5-8,11-14,19,22H,2-4,9-10H2,1H3,(H,36,40)(H,37,39)/b8-6+/t19-,22+/m0/s1

HIDE SMILES / InChI

Molecular Formula C27H25Cl2F6N3O3
Molecular Weight 624.402
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 2 / 2
E/Z Centers 1
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Mon Mar 31 18:28:28 GMT 2025
Edited
by admin
on Mon Mar 31 18:28:28 GMT 2025
Record UNII
G9BL4978MZ
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
(+)-DNK-333
Preferred Name English
DNK-333
Common Name English
BENZAMIDE, N-((1R,2E)-1-((3,4-DICHLOROPHENYL)METHYL)-4-(((3R)-HEXAHYDRO-2-OXO-1H-AZEPIN-3-YL)AMINO)-4-OXO-2-BUTENYL)-N-METHYL-3,5-BIS(TRIFLUOROMETHYL)-
Systematic Name English
Code System Code Type Description
PUBCHEM
9939040
Created by admin on Mon Mar 31 18:28:28 GMT 2025 , Edited by admin on Mon Mar 31 18:28:28 GMT 2025
PRIMARY
ChEMBL
CHEMBL105060
Created by admin on Mon Mar 31 18:28:28 GMT 2025 , Edited by admin on Mon Mar 31 18:28:28 GMT 2025
PRIMARY
FDA UNII
G9BL4978MZ
Created by admin on Mon Mar 31 18:28:28 GMT 2025 , Edited by admin on Mon Mar 31 18:28:28 GMT 2025
PRIMARY
SMS_ID
300000042417
Created by admin on Mon Mar 31 18:28:28 GMT 2025 , Edited by admin on Mon Mar 31 18:28:28 GMT 2025
PRIMARY
EPA CompTox
DTXSID30192907
Created by admin on Mon Mar 31 18:28:28 GMT 2025 , Edited by admin on Mon Mar 31 18:28:28 GMT 2025
PRIMARY
CAS
398507-81-8
Created by admin on Mon Mar 31 18:28:28 GMT 2025 , Edited by admin on Mon Mar 31 18:28:28 GMT 2025
PRIMARY
Related Record Type Details
TARGET -> INHIBITOR
SOLVATE->ANHYDROUS
TARGET -> INHIBITOR
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ACTIVE MOIETY