Details of the Drug

General Information of Drug (ID: DMN35BY)

Drug Name

[3H](-)CGP 12177

Synonyms

UNII-Z7YP8B158Q; CHEMBL36060; Z7YP8B158Q; 4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-1,3-dihydrobenzimidazol-2-one; Tocris-1134; Lopac-C-125; AC1O7G0V; GTPL531; SCHEMBL12329633; ZINC3979132; BDBM50098668; NCGC00025024-01; NCGC00015184-01; NCGC00015184-02; CGP-12177, (S)-; (S)-(-)-CGP-12177; UNII-R89UMZ82MJ component UMQUQWCJKFOUGV-VIFPVBQESA-N; 4-(3-tert-Butylamino-2-hydroxy-propoxy)-1,3-dihydro-benzoimidazol-2-one; 95840-76-9; 2H-Benzimidazol-2-one, 4-((2S)-3-((1,1-d

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)

279.33

Logarithm of the Partition Coefficient (xlogp)

0.5

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C14H21N3O3
IUPAC Name: 4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-1,3-dihydrobenzimidazol-2-one
Canonical SMILES: CC(C)(C)NC[C@@H](COC1=CC=CC2=C1NC(=O)N2)O
InChI: InChI=1S/C14H21N3O3/c1-14(2,3)15-7-9(18)8-20-11-6-4-5-10-12(11)17-13(19)16-10/h4-6,9,15,18H,7-8H2,1-3H3,(H2,16,17,19)/t9-/m0/s1
InChIKey: UMQUQWCJKFOUGV-VIFPVBQESA-N

Cross-matching ID

PubChem CID: 6603756
CAS Number: 95840-76-9
TTD ID: D02VPW

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	Agonist	[2]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

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	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: 531).
2	Binding of (-)-[3H]-CGP12177 at two sites in recombinant human beta 1-adrenoceptors and interaction with beta-blockers. Naunyn Schmiedebergs Arch Pharmacol. 2004 May;369(5):525-32.