Details of the Drug

General Information of Drug (ID: DMZ8M0K)

Drug Name

JNJ-10397049

Synonyms

JNJ-10397049; JNJ 10397049; 708275-58-5; UNII-1B419P24AV; CHEMBL359632; 1B419P24AV; N-(2,4-Dibromophenyl)-N'-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-urea; JNJ10397049; SCHEMBL1818251; GTPL1701; MolPort-035-765-717; ZINC3960325; BDBM50412863; AKOS024458089; compound 9 [PMID: 15261275]; 1-(2,4-Dibromophenyl)-3-((4S,5S)-2,2-dimethyl-4-phenyl-(1,3)dioxan-5-yl)urea; Urea, N-(2,4-dibromophenyl)-N'-((4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl)-; NCGC00379105-01; KB-77996; B5553; J3.628.691A

Indication

Disease Entry	ICD 11	Status	REF
Insomnia	7A00-7A0Z	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

484.2

Logarithm of the Partition Coefficient (xlogp)

4.1

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C19H20Br2N2O3
IUPAC Name: 1-(2,4-dibromophenyl)-3-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]urea
Canonical SMILES: CC1(OC[C@@H]([C@@H](O1)C2=CC=CC=C2)NC(=O)NC3=C(C=C(C=C3)Br)Br)C
InChI: InChI=1S/C19H20Br2N2O3/c1-19(2)25-11-16(17(26-19)12-6-4-3-5-7-12)23-18(24)22-15-9-8-13(20)10-14(15)21/h3-10,16-17H,11H2,1-2H3,(H2,22,23,24)/t16-,17-/m0/s1
InChIKey: RBKIJGLHFFQHBE-IRXDYDNUSA-N

Cross-matching ID

PubChem CID: 9869934
CAS Number: 708275-58-5
TTD ID: D01SUL

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Orexin receptor type 2 (HCRTR2)	TT9N02I	OX2R_HUMAN	Modulator	[2]

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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: 1701).
2	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. (Target id: 322).