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Details

Stereochemistry ABSOLUTE
Molecular Formula C24H38N4O6S2
Molecular Weight 542.712
Optical Activity UNSPECIFIED
Defined Stereocenters 4 / 4
E/Z Centers 2
Charge 0

SHOW SMILES / InChI
Structure of FR-135313

SMILES

C\C=C1/NC(=O)[C@@H](CS)NC(=O)[C@H](NC(=O)C[C@H](OC(=O)[C@@H](NC1=O)C(C)C)\C=C\CCS)C(C)C

InChI

InChIKey=MEJLVLMAJJRLCR-GCCNXGTGSA-N
InChI=1S/C24H38N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15(9-7-8-10-35)11-18(29)27-19(13(2)3)23(32)26-17(12-36)22(31)25-16/h6-7,9,13-15,17,19-20,35-36H,8,10-12H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)/b9-7+,16-6-/t15-,17-,19-,20+/m1/s1

HIDE SMILES / InChI
Molecular Formula C24H38N4O6S2
Molecular Weight 542.712
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 4 / 4
E/Z Centers 2
Optical Activity UNSPECIFIED

Description

FR-135313 (also known as Romidepsin reduced) was studied as a selective inhibitor of the human histone deacetylase 1 (HDAC1).

Approval Year

2009
359
Targets

Targets

Primary TargetPharmacologyConditionPotency
Histone deacetylase 1
51
Target ID: Q13547
Gene ID: 3065.0
Gene Symbol: HDAC1
Target Organism: Homo sapiens (Human)
Inhibitor
8297
 0.12 nM [IC50]

Sample Use Guides

In Vitro Use Guide
Inhibition of recombinant human HDAC1 after 60 mins by fluorescence assay with IC50 = 0.00012 uM
Substance Class Chemical
Created
by admin
on Sat Dec 16 13:40:29 GMT 2023
Edited
by admin
on Sat Dec 16 13:40:29 GMT 2023
Record UNII
4MQ5UQAIB8
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
FR-135313
Code English
ROMIDEPSIN REDUCED
Common Name English
FK-228 (REDUCED)
Code English
CYCLO((2Z)-2-AMINO-2-BUTENOYL-L-VALYL-(3S,4E)-3-HYDROXY-7-MERCAPTO-4-HEPTENOYL-D-VALYL-D-CYSTEINYL)
Systematic Name English
Code System Code Type Description
CAS
390745-19-4
Created by admin on Sat Dec 16 13:40:30 GMT 2023 , Edited by admin on Sat Dec 16 13:40:30 GMT 2023
PRIMARY
PUBCHEM
9828788
Created by admin on Sat Dec 16 13:40:30 GMT 2023 , Edited by admin on Sat Dec 16 13:40:30 GMT 2023
PRIMARY
FDA UNII
4MQ5UQAIB8
Created by admin on Sat Dec 16 13:40:30 GMT 2023 , Edited by admin on Sat Dec 16 13:40:30 GMT 2023
PRIMARY
Related Record Type Details
HISTONE DEACETYLASE 6
TARGET -> INHIBITOR
BINDING
IC50
HISTONE DEACETYLASE 2
TARGET -> INHIBITOR
BINDING
IC50
HISTONE DEACETYLASE 1
TARGET -> INHIBITOR
COMPETITIVE INHIBITOR
HISTONE DEACETYLASE 4
TARGET -> INHIBITOR
BINDING
IC50
Related Record Type Details
Structure of ROMIDEPSIN
PRODRUG -> METABOLITE ACTIVE
Related Record Type Details
Structure of FR-135313
ACTIVE MOIETY
NIH
NCATS
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