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
DrugBank ID
DB06538
TTD ID
D08JAP

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.