General Information of Drug (ID: DM79KLR)

Drug Name
nafadotride
Synonyms
Nafadotride; 149649-22-9; (+-)-nafadotride; N-[(1-BUTYL-2-PYRROLIDINYL)METHYL]-4-CYANO-1-METHOXY-2-NAPHTHALENECARBOXAMIDE; N-[(1-butylpyrrolidin-2-yl)methyl]-4-cyano-1-methoxynaphthalene-2-carboxamide; CHEMBL286252; CHEBI:64191; A1-01951; SMR000466292; AC1MPBUT; GTPL44; MLS000758952; MLS001424218; SCHEMBL635866; DTXSID1042603; CTK8H0240; MolPort-023-276-076; HMS3394A15; HMS3267P15; HMS2232B11; HMS2052A15; HMS3370D02; BCP27779; BDBM50133923; AKOS024257976; TRA0072321; CCG-101119; NC00369; SAM001247092; CPD000466292; LS-186981; LS-187623
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) 365.5
Topological Polar Surface Area (xlogp) 4
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C22H27N3O2
IUPAC Name
N-[(1-butylpyrrolidin-2-yl)methyl]-4-cyano-1-methoxynaphthalene-2-carboxamide
Canonical SMILES
CCCCN1CCCC1CNC(=O)C2=C(C3=CC=CC=C3C(=C2)C#N)OC
InChI
InChI=1S/C22H27N3O2/c1-3-4-11-25-12-7-8-17(25)15-24-22(26)20-13-16(14-23)18-9-5-6-10-19(18)21(20)27-2/h5-6,9-10,13,17H,3-4,7-8,11-12,15H2,1-2H3,(H,24,26)
InChIKey
IDZASIQMRGPBCQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3408722
ChEBI ID
CHEBI:64191
CAS Number
149649-22-9
TTD ID
D0W1HM

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 Agonist [2]
Dopamine D2 receptor (D2R) TTEX248 DRD2_HUMAN Antagonist [3]
Dopamine D3 receptor (D3R) TT4C8EA DRD3_HUMAN Antagonist [3]
Dopamine D4 receptor (D4R) TTE0A2F DRD4_HUMAN Antagonist [4]
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
5-HT 1A receptor (HTR1A) DTT HTR1A 1.49E-05 -0.22 -0.58
Dopamine D2 receptor (D2R) DTT DRD2 2.50E-02 -0.08 -0.49
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

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