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]
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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

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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
5-HT 1A receptor (HTR1A)	DTT	HTR1A	2.18E-01	-0.11	-0.51

Molecular Expression Atlas (MEA)

MEA Detail

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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.