Details of the Drug

General Information of Drug (ID: DM4RVGO)

Drug Name

H-89

Synonyms

H 89

Indication

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

Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

446.4

Logarithm of the Partition Coefficient (xlogp)

3.5

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C20H20BrN3O2S
IUPAC Name: N-[2-[[(E)-3-(4-bromophenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide
Canonical SMILES: C1=CC2=C(C=CN=C2)C(=C1)S(=O)(=O)NCCNC/C=C/C3=CC=C(C=C3)Br
InChI: InChI=1S/C20H20BrN3O2S/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-27(25,26)20-5-1-4-17-15-23-12-10-19(17)20/h1-10,12,15,22,24H,11,13-14H2/b3-2+
InChIKey: ZKZXNDJNWUTGDK-NSCUHMNNSA-N

Cross-matching ID

PubChem CID: 449241
ChEBI ID: CHEMBL104264
CAS Number: 127243-85-0
UNII: M876330O56
DrugBank ID: DB07995
TTD ID: D09FFE

Drug-Molecule Activity Atlas (DMA)^NEW

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Drug Pharmacogenomic Perturbation (DPP)^NEW

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Drug ADMET Endpoint Profile (DAE)^NEW

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
PRKACA messenger RNA (PRKACA mRNA)	TT5U49F	KAPCA_HUMAN	Inhibitor	[1]

Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
ATP-dependent translocase ABCB1 (ABCB1)	OTEJROBO	MDR1_HUMAN	Gene/Protein Processing	[2]
cAMP-dependent protein kinase type II-alpha regulatory subunit (PRKAR2A)	OTZ7P17Z	KAP2_HUMAN	Post-Translational Modifications	[3]
E3 ubiquitin-protein ligase RNF187 (RNF187)	OTXTN1HP	RN187_HUMAN	Protein Interaction/Cellular Processes	[4]
E3 ubiquitin-protein ligase XIAP	OT24GP9B	XIAP_HUMAN	Gene/Protein Processing	[5]
Patatin-like phospholipase domain-containing protein 6 (PNPLA6)	OTT5T45Q	PLPL6_HUMAN	Gene/Protein Processing	[6]
Secretin (SCT)	OTV3MLOO	SECR_HUMAN	Gene/Protein Processing	[7]
Tyrosinase	OTX54MAA	TYRO_HUMAN	Gene/Protein Processing	[8]

Molecular Interaction Atlas (MIA)

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References

1	Inhibition of forskolin-induced neurite outgrowth and protein phosphorylation by a newly synthesized selective inhibitor of cyclic AMP-dependent protein kinase, N-[2-(p-bromocinnamylamino)ethyl]-5-isoquinolinesulfonamide (H-89), of PC12D pheochromocytoma cells. J Biol Chem. 1990 Mar 25;265(9):5267-72.
2	Reversal of P-glycoprotein-mediated multidrug resistance is induced by mollugin in MCF-7/adriamycin cells. Phytomedicine. 2013 May 15;20(7):622-31.
3	Resveratrol improves hepatic steatosis by inducing autophagy through the cAMP signaling pathway. Mol Nutr Food Res. 2015 Aug;59(8):1443-57. doi: 10.1002/mnfr.201500016. Epub 2015 May 28.
4	The E3 ubiquitin ligase Trim7 mediates c-Jun/AP-1 activation by Ras signalling. Nat Commun. 2015 Apr 8;6:6782. doi: 10.1038/ncomms7782.
5	Heterotrimeric stimulatory GTP-binding proteins inhibit cisplatin-induced apoptosis by increasing X-linked inhibitor of apoptosis protein expression in cervical cancer cells. Cancer Sci. 2011 Apr;102(4):837-44. doi: 10.1111/j.1349-7006.2011.01883.x. Epub 2011 Feb 28.
6	Regulation of neuropathy target esterase by the cAMP/protein kinase A signal. Pharmacol Res. 2010 Sep;62(3):259-64. doi: 10.1016/j.phrs.2010.03.006. Epub 2010 Apr 7.
7	Activation of transepithelial ion transport by secretin in human intestinal Caco-2 cells. Jpn J Physiol. 2000 Apr;50(2):215-25. doi: 10.2170/jjphysiol.50.215.
8	p44/42 MAPK signaling is a prime target activated by phenylethyl resorcinol in its anti-melanogenic action. Phytomedicine. 2019 May;58:152877. doi: 10.1016/j.phymed.2019.152877. Epub 2019 Feb 26.