Details of the Drug

General Information of Drug (ID: DM3WBKN)

Drug Name

BMS-561388

Synonyms

UNII-NQ8L686GDJ; NQ8L686GDJ; BMS-561388 besylate; SCHEMBL5104174; CHEMBL474287; BMS-561388 monobenzenesulfonate; 383368-51-2; Pyrazolo(1,5-a)-1,3,5-triazin-4-amine, N,N-bis(2-methoxyethyl)-8-(4-methoxy-2-methylphenyl)-2,7-dimethyl-, monobenzenesulfonate; Pyrazolo(1,5-a)-1,3,5-triazin-4-amine, N,N-bis(2-methoxyethyl)-8-(4-methoxy-2-methylphenyl)-2,7-dimethyl-, benzenesulfonate (1:1)

Indication

Disease Entry	ICD 11	Status	REF
Anxiety disorder	6B00-6B0Z	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
1

Molecular Weight

557.7

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

10

Hydrogen Bond Donor Count

1

Hydrogen Bond Acceptor Count

10

Chemical Identifiers

Formula: C27H35N5O6S
IUPAC Name: benzenesulfonic acid;N,N-bis(2-methoxyethyl)-8-(4-methoxy-2-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine
Canonical SMILES: CC1=C(C=CC(=C1)OC)C2=C3N=C(N=C(N3N=C2C)N(CCOC)CCOC)C.C1=CC=C(C=C1)S(=O)(=O)O
InChI: InChI=1S/C21H29N5O3.C6H6O3S/c1-14-13-17(29-6)7-8-18(14)19-15(2)24-26-20(19)22-16(3)23-21(26)25(9-11-27-4)10-12-28-5;7-10(8,9)6-4-2-1-3-5-6/h7-8,13H,9-12H2,1-6H3;1-5H,(H,7,8,9)
InChIKey: ZQUBMILBXQLTDU-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 11249907
CAS Number: 383368-51-2
TTD ID: D03KTU

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Corticotropin-releasing factor receptor 1 (CRHR1)	TT7EFHR	CRFR1_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Anxiety disorder

ICD Disease Classification

6B00-6B0Z

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Corticotropin-releasing factor receptor 1 (CRHR1)	DTT	CRHR1	7.70E-01	-0.02	-0.1

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	8-(4-Methoxyphenyl)pyrazolo[1,5-a]-1,3,5-triazines: selective and centrally active corticotropin-releasing factor receptor-1 (CRF1) antagonists. J Med Chem. 2009 May 14;52(9):3073-83.