Details of the Drug

General Information of Drug (ID: DMIMPDL)

Drug Name

PCI-34051

Synonyms

PCI-34259; PCI-34260; PCI-40505; PCI-43744; PCI-45159; PCI-47634; PCI-48000; PCI-48001; PCI-48002; PCI-48003; PCI-48004; PCI-48006; PCI-48007; PCI-48008; PCI-48009; PCI-48010; PCI-48011; PCI-48012; PCI-48013; PCI-48018; PCI-48036; PCI-48039; HDAC 8 inhibitors (cancer/inflammation); HDAC 8 inhibitors (cancer/inflammation), Pharmacyclics

Indication

Disease Entry	ICD 11	Status	REF
Solid tumour/cancer	2A00-2F9Z	Investigative	[1]
------------------------------------------------------------------------------------

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

296.32

Logarithm of the Partition Coefficient (xlogp)

2.4

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C17H16N2O3
IUPAC Name: N-hydroxy-1-[(4-methoxyphenyl)methyl]indole-6-carboxamide
Canonical SMILES: COC1=CC=C(C=C1)CN2C=CC3=C2C=C(C=C3)C(=O)NO
InChI: InChI=1S/C17H16N2O3/c1-22-15-6-2-12(3-7-15)11-19-9-8-13-4-5-14(10-16(13)19)17(20)18-21/h2-10,21H,11H2,1H3,(H,18,20)
InChIKey: AJRGHIGYPXNABY-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 24753719
ChEBI ID: CHEBI:94192
CAS Number: 950762-95-5
TTD ID: D0Q5MC

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Histone deacetylase 8 (HDAC8)	TTT6LFV	HDAC8_HUMAN	Inhibitor	[1]

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

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	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. (Target id: 2619).