Details of the Drug

General Information of Drug (ID: DMGL0Q2)

Drug Name

AN-9

Synonyms

Pivanex; Pivalyloxymethyl butyrate; AN 9; AN9; AN 9 (ion exchanger); Butanoyloxymethyl 2,2-dimethylpropanoate; Butanoicacid, (2,2-dimethyl-1-oxopropoxy)methyl ester; N-(5-amino-9,10-dioxoanthracen-1-yl)acetamide; N-(5-amino-9,10-dioxo-9,10-dihydroanthracen-1-yl)acetamide; ((2,2-Dimethylpropanoyl)oxy)methyl butanoate;1,5-BIS[3-(DIETHYLAMINO)PROPIONAMIDO]ANTHRACENE-9,10-DIONE

Indication

Disease Entry	ICD 11	Status	REF
Melanoma	2C30	Discontinued in Phase 2	[1]
------------------------------------------------------------------------------------

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

202.25

Logarithm of the Partition Coefficient (xlogp)

2.3

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C10H18O4
IUPAC Name: butanoyloxymethyl 2,2-dimethylpropanoate
Canonical SMILES: CCCC(=O)OCOC(=O)C(C)(C)C
InChI: InChI=1S/C10H18O4/c1-5-6-8(11)13-7-14-9(12)10(2,3)4/h5-7H2,1-4H3
InChIKey: GYKLFBYWXZYSOW-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 60748
CAS Number: 122110-53-6
UNII: 55VNK5440P
DrugBank ID: DB05103
TTD ID: D0MP2U

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Histone deacetylase 1 (HDAC1)	TT6R7JZ	HDAC1_HUMAN	Inhibitor	[2]

------------------------------------------------------------------------------------

Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Myc proto-oncogene protein (MYC)	OTPV5LUK	MYC_HUMAN	Gene/Protein Processing	[3]
Transcription factor Jun (JUN)	OTCYBO6X	JUN_HUMAN	Gene/Protein Processing	[3]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Melanoma

ICD Disease Classification

2C30

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Histone deacetylase 1 (HDAC1)	DTT	HDAC1	6.27E-01	0.11	0.33

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

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 800004320)
2	Anticancer activities of histone deacetylase inhibitors. Nat Rev Drug Discov. 2006 Sep;5(9):769-84.
3	Esterase inhibitors diminish the modulation of gene expression by butyric acid derivative, pivaloyloxymethyl butyrate (AN-9). Isr J Med Sci. 1996 Dec;32(12):1186-91.