Details of the Drug

General Information of Drug (ID: DM3JY2N)

Drug Name

NBI-37582

Synonyms

UNII-PL877312XZ; PL877312XZ; RO-23-9424 dihydrochloride; SCHEMBL9844164

Indication

Disease Entry	ICD 11	Status	REF
Anxiety disorder	6B00-6B0Z	Terminated	[1]
Depression	6A70-6A7Z	Terminated	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
3

Molecular Weight

837.7

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

12

Hydrogen Bond Donor Count

5

Hydrogen Bond Acceptor Count

19

Chemical Identifiers

Formula: C31H33Cl2F3N8O8S2
IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride
Canonical SMILES: CN1CCN(CC1)C2=C(C=C3C(=C2F)N(C=C(C3=O)C(=O)OCC4=C(N5[C@@H]([C@@H](C5=O)NC(=O)/C(=N\\OC)/C6=CSC(=N6)N)SC4)C(=O)O)CCF)F.Cl.Cl
InChI: InChI=1S/C31H31F3N8O8S2.2ClH/c1-39-5-7-40(8-6-39)24-17(33)9-15-23(19(24)34)41(4-3-32)10-16(25(15)43)30(48)50-11-14-12-51-28-21(27(45)42(28)22(14)29(46)47)37-26(44)20(38-49-2)18-13-52-31(35)36-18;;/h9-10,13,21,28H,3-8,11-12H2,1-2H3,(H2,35,36)(H,37,44)(H,46,47);2*1H/b38-20-;;/t21-,28-;;/m1../s1
InChIKey: DSGXXSRGPIYUHF-ZVOUVGCISA-N

Cross-matching ID

Repurposed Drugs (RPD)

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	Antagonist	[2]

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Molecular Interaction Atlas (MIA)

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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)

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References

1	Strategies for producing faster acting antidepressants. Drug Discov Today. 2005 Apr 15;10(8):578-85.
2	CenterWatch. Drugs in Clinical Trials Database. CenterWatch. 2008.