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]
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
PubChem CID
9690113
CAS Number
139263-69-7
TTD ID
D00PYP
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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) Jump to Detail Molecular Expression Atlas of This Drug

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.