Details of the Drug

General Information of Drug (ID: DM904UQ)

Drug Name

H-216/44

Synonyms

108495-27-8; 1-Piperidinecarboxamide,N-[2-[[3-[4-[2-[2-(cyclopropylmethoxy)ethoxy]ethyl]phenoxy]-2-hydroxypropyl]amino]ethyl]-4-hydroxy-; H 21644; ACMC-20mbju; AC1L2WUQ; H 216-44; H-216-44; H-216/44; CHEMBL151651; CTK4A6062; L002328; N-[2-[[3-[4-[2-[2-(cyclopropylmethoxy)ethoxy]ethyl]phenoxy]-2-hydroxypropyl]amino]ethyl]-4-hydroxypiperidine-1-carboxamide; 1-Piperidinecarboxamide, N-(2-((3-(4-(2-(2-(cyclopropylmethoxy)ethoxy)ethyl)phenoxy)-2-hydroxypropyl)amino)ethyl)-4-hydroxy-

Indication

Disease Entry	ICD 11	Status	REF
Glaucoma/ocular hypertension	9C61	Terminated	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

479.6

Logarithm of the Partition Coefficient (xlogp)

0.8

Rotatable Bond Count (rotbonds)

16

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C25H41N3O6
IUPAC Name: N-[2-[[3-[4-[2-[2-(cyclopropylmethoxy)ethoxy]ethyl]phenoxy]-2-hydroxypropyl]amino]ethyl]-4-hydroxypiperidine-1-carboxamide
Canonical SMILES: C1CC1COCCOCCC2=CC=C(C=C2)OCC(CNCCNC(=O)N3CCC(CC3)O)O
InChI: InChI=1S/C25H41N3O6/c29-22-7-12-28(13-8-22)25(31)27-11-10-26-17-23(30)19-34-24-5-3-20(4-6-24)9-14-32-15-16-33-18-21-1-2-21/h3-6,21-23,26,29-30H,1-2,7-19H2,(H,27,31)
InChIKey: IWACLEHDBMHXHC-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 130141
CAS Number: 108495-27-8
TTD ID: D06XAK

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adrenergic receptor beta-3 (ADRB3)	TTMXGCW	ADRB3_HUMAN	Modulator	[2]

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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

Glaucoma/ocular hypertension

ICD Disease Classification

9C61

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Adrenergic receptor beta-3 (ADRB3)	DTT	ADRB3	7.81E-01	0.02	0.16

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800005323)
2	Binding of the beta-blockers timolol and H 216/44 to ocular melanin. Exp Eye Res. 1988 Oct;47(4):565-77.