Details of the Drug

General Information of Drug (ID: DMUSYKG)

Drug Name

AR-129330

Synonyms

CHEMBL193438; CHEMBL537846; SCHEMBL3938380; SCHEMBL3941081; SCHEMBL3938377; CHEMBL1188966; NWUCPBLQECHRFK-QAQDUYKDSA-N; BDBM50170189; BDBM50166555; trans-4-bromo-N-{4-[(4-dimethylamino-quinazolin-2-ylamino)-methyl]-cyclohexylmethyl}-2-trifluoromethoxy-benzenesulfonamide; 4-Bromo-N-{4-[(4-dimethylamino-quinazolin-2-ylamino)-methyl]-cyclohexylmethyl}-2-trifluoromethoxy-benzenesulfonamide

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski):
2

Molecular Weight

653

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

9

Hydrogen Bond Donor Count

3

Hydrogen Bond Acceptor Count

11

Chemical Identifiers

Formula: C25H30BrClF3N5O3S
IUPAC Name: 4-bromo-N-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-2-(trifluoromethoxy)benzenesulfonamide;hydrochloride
Canonical SMILES: CN(C)C1=NC(=NC2=CC=CC=C21)NCC3CCC(CC3)CNS(=O)(=O)C4=C(C=C(C=C4)Br)OC(F)(F)F.Cl
InChI: InChI=1S/C25H29BrF3N5O3S.ClH/c1-34(2)23-19-5-3-4-6-20(19)32-24(33-23)30-14-16-7-9-17(10-8-16)15-31-38(35,36)22-12-11-18(26)13-21(22)37-25(27,28)29;/h3-6,11-13,16-17,31H,7-10,14-15H2,1-2H3,(H,30,32,33);1H
InChIKey: SMEDDEAAKQVMQD-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 9895867
TTD ID: D0K0KR

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adrenergic receptor alpha-2A (ADRA2A)	TTWG9A4	ADA2A_HUMAN	Inhibitor	[1]
Melanin-concentrating hormone receptor 1 (MCHR1)	TTX4RTB	MCHR1_HUMAN	Inhibitor	[1]
Neuropeptide Y receptor type 5 (NPY5R)	TTY6EWA	NPY5R_HUMAN	Inhibitor	[1]

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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

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Neuropeptide Y receptor type 5 (NPY5R)	DTT	NPY5R	7.49E-01	1.19E-02	0.03
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	Lead optimization of 4-(dimethylamino)quinazolines, potent and selective antagonists for the melanin-concentrating hormone receptor 1. Bioorg Med Chem Lett. 2005 Sep 1;15(17):3853-6.