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]

• Drug Type: Small molecular drug
• #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
• Drug ADMET Endpoint Profile (DAE)NEW: Click to Jump to the Detailed DAE Information of This Drug

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]

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

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.