Details of the Drug

General Information of Drug (ID: DMIBLGH)

Drug Name

Cyanopindolol

Synonyms

Cyanopindolol; 69906-85-0; CYANOPINDOLOL HEMIFUMARATE; 4-[3-(tert-butylamino)-2-hydroxypropoxy]-1H-indole-2-carbonitrile; (+-)-Cyanopindolol; (-)-Cyanopindolol; AC1L4E3D; CYANOPINDOLOL(+/-); GTPL132; SCHEMBL353756; CHEMBL378501; CTK8E9328; BDBM81499; CHEBI:125406; PDSP1_001601; PDSP2_001585; PDSP1_001094; PDSP2_001078; NSC707473; CAS_155346; NSC_155346; NSC-707473; 1H-Indole-2-carbonitrile, 4-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)-; NCI60_038172; RT-012114; SR-01000597973; L000210; SR-01000597973-1; BRD-A47884604-001-01-7

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

287.36

Logarithm of the Partition Coefficient (xlogp)

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C16H21N3O2
IUPAC Name: 4-[3-(tert-butylamino)-2-hydroxypropoxy]-1H-indole-2-carbonitrile
Canonical SMILES: CC(C)(C)NCC(COC1=CC=CC2=C1C=C(N2)C#N)O
InChI: InChI=1S/C16H21N3O2/c1-16(2,3)18-9-12(20)10-21-15-6-4-5-14-13(15)7-11(8-17)19-14/h4-7,12,18-20H,9-10H2,1-3H3
InChIKey: QXIUMMLTJVHILT-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 155346
ChEBI ID: CHEBI:125406
CAS Number: 69906-85-0
TTD ID: D0X8ZA

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
5-HT 1 receptor (5HT1R)	TTWT5K7	NOUNIPROTAC	Antagonist	[2]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Beta-1 adrenergic receptor (ADRB1)	OTQBWN4U	ADRB1_HUMAN	Protein Interaction/Cellular Processes	[3]
Beta-2 adrenergic receptor (ADRB2)	OTSDOX4Q	ADRB2_HUMAN	Protein Interaction/Cellular Processes	[3]
Beta-3 adrenergic receptor (ADRB3)	OTPMG4V7	ADRB3_HUMAN	Protein Interaction/Cellular Processes	[4]

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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. (Ligand id: 132).
2	The inhibitory effect of serotonin on the spontaneous discharge of suprachiasmatic neurons in hypothalamic slice is mediated by 5-HT(7) receptor. Brain Res Bull. 2001 Mar 1;54(4):395-8.
3	Beta 1-adrenoceptor selectivity of nebivolol and bisoprolol. A comparison of [3H]CGP 12.177 and [125I]iodocyanopindolol binding studies. Eur J Pharmacol. 2003 Jan 26;460(1):19-26. doi: 10.1016/s0014-2999(02)02875-3.
4	Selective activation of beta3-adrenoceptors by octopamine: comparative studies in mammalian fat cells. Naunyn Schmiedebergs Arch Pharmacol. 1999 Apr;359(4):310-21. doi: 10.1007/pl00005357.