Details of the Drug

General Information of Drug (ID: DM5BQK3)

Drug Name
NBI-34041
Indication
Disease Entry ICD 11 Status REF
Eating disorder 6B82 Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 417.4
Logarithm of the Partition Coefficient (xlogp) 6.3
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C22H26Cl2N4
IUPAC Name
3-(2,4-dichlorophenyl)-9-heptan-4-yl-6-methyl-1,2,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
Canonical SMILES
CCCC(CCC)N1CCN2C3=C1C=C(N=C3C(=N2)C4=C(C=C(C=C4)Cl)Cl)C
InChI
InChI=1S/C22H26Cl2N4/c1-4-6-16(7-5-2)27-10-11-28-22-19(27)12-14(3)25-21(22)20(26-28)17-9-8-15(23)13-18(17)24/h8-9,12-13,16H,4-7,10-11H2,1-3H3
InChIKey
AKLMUGFDGONMAA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9888194
ChEBI ID
CHEMBL188907
CAS Number
268545-87-5
TTD ID
D07QWW
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Corticotropin-releasing factor receptor 2 (CRHR2) TTIY658 CRFR2_HUMAN Antagonist [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Emerging drugs for eating disorder treatment. Expert Opin Emerg Drugs. 2006 May;11(2):315-36.