Details of the Drug

General Information of Drug (ID: DMURC6X)

Drug Name
NBI-74330
Synonyms
473722-68-8; 855527-92-3; (plusmn)-NBI 74330; GTPL839; SCHEMBL15064525; MolPort-035-765-750; NBI74330; AKOS024458204; NCGC00379149-01; KB-79291; ( inverted exclamation markA)-NBI 74330; (+/-)-NBI 74330; N-1-[(3-4(-Ethoxyphenyl)-3,4-dihydro-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-4-fluoro-N-(3-pyridinylmethyl)-3-(trifluoromethyl)benzeneacetamide
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 605.6
Logarithm of the Partition Coefficient (xlogp) 5
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C32H27F4N5O3
IUPAC Name
N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide
Canonical SMILES
CCOC1=CC=C(C=C1)N2C(=O)C3=C(N=CC=C3)N=C2[C@@H](C)N(CC4=CN=CC=C4)C(=O)CC5=CC(=C(C=C5)F)C(F)(F)F
InChI
InChI=1S/C32H27F4N5O3/c1-3-44-24-11-9-23(10-12-24)41-30(39-29-25(31(41)43)7-5-15-38-29)20(2)40(19-22-6-4-14-37-18-22)28(42)17-21-8-13-27(33)26(16-21)32(34,35)36/h4-16,18,20H,3,17,19H2,1-2H3/t20-/m1/s1
InChIKey
XMRGQUDUVGRCBS-HXUWFJFHSA-N
Cross-matching ID
PubChem CID
45784923
ChEBI ID
CHEMBL1077819
TTD ID
D0A8PV
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
C-X-C chemokine receptor type 3 (CXCR3) TT1UCIJ CXCR3_HUMAN Antagonist [2]
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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
C-X-C chemokine receptor type 3 (CXCR3) DTT CXCR3 1.68E-01 -0.24 -0.52
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: 839).
2 Pharmacological characterization of CXC chemokine receptor 3 ligands and a small molecule antagonist. J Pharmacol Exp Ther. 2005 Jun;313(3):1263-71.