Details of the Drug

General Information of Drug (ID: DMY9P6E)

Drug Name
calindol
Synonyms calindol; CHEMBL2092942; Clindol; GTPL719; SCHEMBL4103949; CHEMBL1801356; ZINC1494434; BDBM50404271; NCGC00344505-01
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 300.4
Logarithm of the Partition Coefficient (xlogp) 4.6
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C21H20N2
IUPAC Name
(1R)-N-(1H-indol-2-ylmethyl)-1-naphthalen-1-ylethanamine
Canonical SMILES
C[C@H](C1=CC=CC2=CC=CC=C21)NCC3=CC4=CC=CC=C4N3
InChI
InChI=1S/C21H20N2/c1-15(19-11-6-9-16-7-2-4-10-20(16)19)22-14-18-13-17-8-3-5-12-21(17)23-18/h2-13,15,22-23H,14H2,1H3/t15-/m1/s1
InChIKey
JLPWXRZETODYFC-OAHLLOKOSA-N
Cross-matching ID
PubChem CID
9882793
CAS Number
374933-30-9
TTD ID
D0HS5P
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Extracellular calcium-sensing receptor (CASR) TTBUYHA CASR_HUMAN Modulator (allosteric modulator) [2]
G-protein coupled receptor GPCR33 (GPRC6A) TTI1PRE GPC6A_HUMAN Modulator (allosteric modulator) [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Extracellular calcium-sensing receptor (CASR) DTT CASR 5.81E-02 -0.03 -0.19
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: 719).
2 N2-benzyl-N1-(1-(1-naphthyl)ethyl)-3-phenylpropane-1,2-diamines and conformationally restrained indole analogues: development of calindol as a new calcimimetic acting at the calcium sensing receptor.Bioorg Med Chem Lett. 2004 Jun 21;14(12):3345-9.
3 Molecular determinants of non-competitive antagonist binding to the mouse GPRC6A receptor. Cell Calcium. 2009 Nov-Dec;46(5-6):323-32.