Details of the Drug

General Information of Drug (ID: DM8XH3S)

Drug Name

H-1152

Synonyms

451462-58-1; (S)-2-METHYL-1-[(4-METHYL-5-ISOQUINOLINE)SULFONYL]-HOMOPIPERAZINE; CHEBI:88220; H-1152P; (S)-H-1152 (hydrochloride); H52; dimethyl fasudil; 4-methyl-5-{[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl}isoquinoline; 4-methyl-5-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline; 2gnh; 2gnl; 1q8u; AC1L9LJA; H 1152; SCHEMBL124161; CHEMBL406821; ZINC22706; BDBM14028; BCP16935; 3714AH; AKOS027263830; DB07876; CS-1536; HY-15720; LS-193100; W-5343; 4-methyl-5-[(2S)-2-methyl-1,4-diazepane-1-sulfonyl]isoquinoline

Indication

Disease Entry	ICD 11	Status	REF
Pulmonary arterial hypertension	BB01.0	Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

319.4

Logarithm of the Partition Coefficient (xlogp)

1.7

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C16H21N3O2S
IUPAC Name: 4-methyl-5-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline
Canonical SMILES: C[C@H]1CNCCCN1S(=O)(=O)C2=CC=CC3=C2C(=CN=C3)C
InChI: InChI=1S/C16H21N3O2S/c1-12-9-18-11-14-5-3-6-15(16(12)14)22(20,21)19-8-4-7-17-10-13(19)2/h3,5-6,9,11,13,17H,4,7-8,10H2,1-2H3/t13-/m0/s1
InChIKey: AWDORCFLUJZUQS-ZDUSSCGKSA-N

Cross-matching ID

PubChem CID: 448043
ChEBI ID: CHEBI:88220
CAS Number: 451462-58-1
DrugBank ID: DB07876
TTD ID: D08ZPO

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Rho-associated protein kinase 1 (ROCK1)	TTZN7RP	ROCK1_HUMAN	Inhibitor	[2]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Heat shock factor protein 1 (HSF1)	OTYNJ4KP	HSF1_HUMAN	Gene/Protein Processing	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Pulmonary arterial hypertension

ICD Disease Classification

BB01.0

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Rho-associated protein kinase 1 (ROCK1)	DTT	ROCK1	9.78E-05	-0.25	-0.6

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	An emerging treatment option for glaucoma: Rho kinase inhibitors. Clin Ophthalmol. 2014; 8: 883-890.
2	Emerging treatments for pulmonary arterial hypertension. Expert Opin Emerg Drugs. 2006 Nov;11(4):609-19.
3	A Gene Expression Biomarker Predicts Heat Shock Factor 1 Activation in a Gene Expression Compendium. Chem Res Toxicol. 2021 Jul 19;34(7):1721-1737. doi: 10.1021/acs.chemrestox.0c00510. Epub 2021 Jun 25.