Details of the Drug

General Information of Drug (ID: DMFKX7Z)

Drug Name

NDT9520492

Synonyms

NDT9520492; GTPL578; SCHEMBL5136510; NDT-9520492; 610297-00-2

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

554.7

Logarithm of the Partition Coefficient (xlogp)

8.3

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C38H35FN2O
IUPAC Name: (2S)-N-(2,3-dihydro-1H-inden-2-yl)-N-[(2-fluorophenyl)methyl]-2-[(1R)-1-naphthalen-1-yl-3,4-dihydro-1H-isoquinolin-2-yl]propanamide
Canonical SMILES: C[C@@H](C(=O)N(CC1=CC=CC=C1F)C2CC3=CC=CC=C3C2)N4CCC5=CC=CC=C5[C@@H]4C6=CC=CC7=CC=CC=C76
InChI: InChI=1S/C38H35FN2O/c1-26(38(42)41(25-31-15-6-9-20-36(31)39)32-23-29-13-2-3-14-30(29)24-32)40-22-21-28-12-5-8-18-34(28)37(40)35-19-10-16-27-11-4-7-17-33(27)35/h2-20,26,32,37H,21-25H2,1H3/t26-,37+/m0/s1
InChIKey: OEINKGYXWSIVKM-KJICVINHSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
C5a anaphylatoxin chemotactic receptor (C5AR1)	TTHXFA1	C5AR1_HUMAN	Antagonist	[2]

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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
C5a anaphylatoxin chemotactic receptor (C5AR1)	DTT	C5AR1	3.99E-01	1.19	0.77

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: 578).
2	Molecular characterization of the gerbil C5a receptor and identification of a transmembrane domain V amino acid that is crucial for small molecule ... J Biol Chem. 2005 Dec 9;280(49):40617-23.