Details of the Drug

General Information of Drug (ID: DMSTH01)

Drug Name

Rocilinostat

Synonyms

1316214-52-4; Rocilinostat (ACY-1215); 2-(Diphenylamino)-N-(7-(hydroxyamino)-7-oxoheptyl)pyrimidine-5-carboxamide; UNII-WKT909C62B; ACY-63; WKT909C62B; 2-(Diphenylamino)-N-[7-(hydroxyamino)-7-oxoheptyl]-5-pyrimidinecarboxamide; AK151416; N-[7-(hydroxyamino)-7-oxoheptyl]-2-(N-phenylanilino)pyrimidine-5-carboxamide; 2-(diphenylamino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide; Ricolinostat [USAN:INN]; AH4; Ricolinostat (USAN/INN); MLS006011181; SCHEMBL574580; GTPL7010

Indication

Disease Entry	ICD 11	Status	REF
Multiple myeloma	2A83	Phase 2	[1]
Autoimmune diabetes	5A10	Phase 1/2	[2]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

433.5

Logarithm of the Partition Coefficient (xlogp)

3.4

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C24H27N5O3
IUPAC Name: N-[7-(hydroxyamino)-7-oxoheptyl]-2-(N-phenylanilino)pyrimidine-5-carboxamide
Canonical SMILES: C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=NC=C(C=N3)C(=O)NCCCCCCC(=O)NO
InChI: InChI=1S/C24H27N5O3/c30-22(28-32)15-9-1-2-10-16-25-23(31)19-17-26-24(27-18-19)29(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,17-18,32H,1-2,9-10,15-16H2,(H,25,31)(H,28,30)
InChIKey: QGZYDVAGYRLSKP-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 53340666
ChEBI ID: CHEBI:95073
CAS Number: 1316214-52-4
DrugBank ID: DB12376
TTD ID: D05KED

Combinatorial Drugs (CBD)

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Repurposed Drugs (RPD)

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Histone deacetylase (HDAC)	TTBH0VX	NOUNIPROTAC	Inhibitor	[3]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Eukaryotic translation initiation factor 2 subunit 1 (EIF2S1)	OTM0GDTP	IF2A_HUMAN	Post-Translational Modifications	[4]
Eukaryotic translation initiation factor 2-alpha kinase 3 (EIF2AK3)	OT0DZGY4	E2AK3_HUMAN	Post-Translational Modifications	[4]
Histone deacetylase 6 (HDAC6)	OT9W9MXQ	HDAC6_HUMAN	Gene/Protein Processing	[4]
Serine/threonine-protein kinase/endoribonuclease IRE1 (ERN1)	OTY9R6FZ	ERN1_HUMAN	Post-Translational Modifications	[4]
Steroid hormone receptor ERR1 (ESRRA)	OTTDTUSP	ERR1_HUMAN	Gene/Protein Processing	[5]

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Molecular Interaction Atlas (MIA)

MIA Detail

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References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800032606)
2	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 7010).
3	National Cancer Institute Drug Dictionary (drug id 698408).
4	Preclinical activity, pharmacodynamic, and pharmacokinetic properties of a selective HDAC6 inhibitor, ACY-1215, in combination with bortezomib in multiple myeloma. Blood. 2012 Mar 15;119(11):2579-89. doi: 10.1182/blood-2011-10-387365. Epub 2012 Jan 19.
5	ERR contributes to HDAC6-induced chemoresistance of osteosarcoma cells. Cell Biol Toxicol. 2023 Jun;39(3):813-825. doi: 10.1007/s10565-021-09651-8. Epub 2021 Sep 15.