Details of the Drug

General Information of Drug (ID: DMCLA2D)

Drug Name

triazine compound PC10

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)

563.6

Logarithm of the Partition Coefficient (xlogp)

3.3

Rotatable Bond Count (rotbonds)

11

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C28H27F2N7O4
IUPAC Name: 4-fluoro-N-[N'-[2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]carbamimidoyl]benzamide
Canonical SMILES: COC1=CC=C(C=C1)CN2C(=NC(=O)N(C2=O)CC3=CC=C(C=C3)F)NCCN=C(N)NC(=O)C4=CC=C(C=C4)F
InChI: InChI=1S/C28H27F2N7O4/c1-41-23-12-4-19(5-13-23)16-36-26(35-27(39)37(28(36)40)17-18-2-8-21(29)9-3-18)33-15-14-32-25(31)34-24(38)20-6-10-22(30)11-7-20/h2-13H,14-17H2,1H3,(H,33,35,39)(H3,31,32,34,38)
InChIKey: XZNHZFUKGYYVMQ-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Prokineticin receptor 2 (PKR2)	TTM67AX	PKR2_HUMAN	Antagonist	[2]
Prokineticin receptor-1 (PROKR1)	TTB9CIL	PKR1_HUMAN	Antagonist	[2]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction 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: 6433).
2	Prokineticin receptor 1 antagonist PC-10 as a biomarker for imaging inflammatory pain. J Nucl Med. 2011 Apr;52(4):600-7.