Details of the Drug

General Information of Drug (ID: DMZAISC)

Drug Name
Robalzotan
Synonyms
Robalzotan; 169758-66-1; NAD-299; UNII-I18M56OGME; I18M56OGME; AZD-7371; (R)-3-(Dicyclobutylamino)-8-fluoro-5-chromancarboxamide; (R)-3-(Dicyclobutylamino)-8-fluorochroman-5-carboxamide; Robalzotan [INN]; Robalzotan [INN:BAN]; (3R)-3-[di(cyclobutyl)amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide; AC1MHOZC; GTPL72; SCHEMBL115079; NAD299; CHEMBL1628569; DTXSID30168743; ZINC3811952; AKOS022180489; VC30713; NCGC00370859-01; AJ-45676; LS-182403; (R)-3-(dicyclobutylamino)-8-fluorochromane-5-carboxamide
Indication
Disease Entry ICD 11 Status REF
Anxiety disorder 6B00-6B0Z Discontinued in Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 318.4
Logarithm of the Partition Coefficient (xlogp) 2.8
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C18H23FN2O2
IUPAC Name
(3R)-3-[di(cyclobutyl)amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide
Canonical SMILES
C1CC(C1)N([C@@H]2CC3=C(C=CC(=C3OC2)F)C(=O)N)C4CCC4
InChI
InChI=1S/C18H23FN2O2/c19-16-8-7-14(18(20)22)15-9-13(10-23-17(15)16)21(11-3-1-4-11)12-5-2-6-12/h7-8,11-13H,1-6,9-10H2,(H2,20,22)/t13-/m1/s1
InChIKey
MQTUXRKNJYPMCG-CYBMUJFWSA-N
Cross-matching ID
PubChem CID
3055171
CAS Number
169758-66-1
UNII
I18M56OGME
DrugBank ID
DB06538
TTD ID
D08JAP
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT 1A receptor (HTR1A) TTSQIFT 5HT1A_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
5-HT 1A receptor (HTR1A) DTT HTR1A 2.18E-01 -0.11 -0.51
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 72).
2 Use of PET and the radioligand [carbonyl-(11)C]WAY-100635 in psychotropic drug development. Nucl Med Biol. 2000 Jul;27(5):515-21.