Details of the Drug

General Information of Drug (ID: DMM8FUT)

Drug Name

CPU-228

Synonyms

Dofetilide analog (cardiac failure), China Pharmaceutical University

Indication

Disease Entry	ICD 11	Status	REF
Cardiac failure	BD10-BD13	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

426.5

Logarithm of the Partition Coefficient (xlogp)

3.6

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C23H26N2O4S
IUPAC Name: N-[2-[4-(methanesulfonamido)phenyl]ethyl]-N-(2-naphthalen-1-yloxyethyl)acetamide
Canonical SMILES: CC(=O)N(CCC1=CC=C(C=C1)NS(=O)(=O)C)CCOC2=CC=CC3=CC=CC=C32
InChI: InChI=1S/C23H26N2O4S/c1-18(26)25(15-14-19-10-12-21(13-11-19)24-30(2,27)28)16-17-29-23-9-5-7-20-6-3-4-8-22(20)23/h3-13,24H,14-17H2,1-2H3
InChIKey: NSXHCQYUSBIMAJ-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Voltage-gated calcium channel alpha Cav1.2 (CACNA1C)	TTZIFHC	CAC1C_HUMAN	Modulator	[2]
Voltage-gated calcium channel alpha Cav1.3 (CACNA1D)	TT7RGTM	CAC1D_HUMAN	Modulator	[3]
Voltage-gated calcium channel alpha Cav2.1 (CACNA1A)	TTX4QDJ	CAC1A_HUMAN	Modulator	[4]
Voltage-gated calcium channel alpha Cav2.2 (CACNA1B)	TT4FDG6	CAC1B_HUMAN	Modulator	[5]
Voltage-gated calcium channel alpha Cav2.3 (CACNA1E)	TTYRP0M	CAC1E_HUMAN	Modulator	[1]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Cardiac failure

ICD Disease Classification

BD10-BD13

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Voltage-gated calcium channel alpha Cav2.2 (CACNA1B)	DTT	CACNA1B	9.07E-01	7.11E-03	0.06

Molecular Expression Atlas (MEA)

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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: 534).
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. (Target id: 529).
3	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: 530).
4	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: 532).
5	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: 533).