Details of the Drug

General Information of Drug (ID: DMIKQ40)

Drug Name

AMG 076

Synonyms

AMG-076 free base; UNII-HX4T7JEV3D; HX4T7JEV3D; CHEMBL2032049; 693823-79-9; SCHEMBL2742722; DTXSID70219485; BDBM50383522; Cyclohexanecarboxylic acid, 1-(2-((4aR,11R,11aS)-1,3,4,4a,5,6,11,11a-octahydro-11-methyl-9-(trifluoromethyl)-2H-pyrido(4,3-b)carbazol-2-yl)ethyl)-; (4aR)-2-[2-(1-Carboxycyclohexyl)ethyl]-2,3,4,4abeta,5,6,11,11aalpha-octahydro-9-(trifluoromethyl)-11alpha-methyl-1H-pyrido[4,3-b]carbazole

Indication

Disease Entry	ICD 11	Status	REF
Obesity	5B81	Discontinued in Phase 1	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski):
1

Molecular Weight

620.7

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

5

Hydrogen Bond Donor Count

3

Hydrogen Bond Acceptor Count

9

Chemical Identifiers

Formula: C32H39F3N2O5S
IUPAC Name: 1-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]cyclohexane-1-carboxylic acid;benzenesulfonic acid
Canonical SMILES: C[C@@H]1[C@H]2CN(CC[C@@H]2CC3=C1C4=C(N3)C=CC(=C4)C(F)(F)F)CCC5(CCCCC5)C(=O)O.C1=CC=C(C=C1)S(=O)(=O)O
InChI: InChI=1S/C26H33F3N2O2.C6H6O3S/c1-16-20-15-31(12-10-25(24(32)33)8-3-2-4-9-25)11-7-17(20)13-22-23(16)19-14-18(26(27,28)29)5-6-21(19)30-22;7-10(8,9)6-4-2-1-3-5-6/h5-6,14,16-17,20,30H,2-4,7-13,15H2,1H3,(H,32,33);1-5H,(H,7,8,9)/t16-,17-,20-;/m1./s1
InChIKey: IBDOVKSLMMFQPJ-IUPOGUASSA-N

Cross-matching ID

PubChem CID: 23642854
CAS Number: 1001438-96-5
TTD ID: D0X4MC

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Melanin-concentrating hormone receptor 1 (MCHR1)	TTX4RTB	MCHR1_HUMAN	Antagonist	[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

Obesity

ICD Disease Classification

5B81

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Melanin-concentrating hormone receptor 1 (MCHR1)	DTT	MCHR1	6.98E-01	-0.01	-0.04

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 800019931)
2	Stereoselective synthesis of a MCHr1 antagonist. J Org Chem. 2007 Dec 7;72(25):9648-55.