Details of the Drug

General Information of Drug (ID: DMWFYJ4)

Drug Name

GB110

Synonyms

GB 110; GB-110

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): 2

Molecular Weight (mw)

608.8

Topological Polar Surface Area (xlogp)

4.3

Rotatable Bond Count (rotbonds)

13

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C33H48N6O5
IUPAC Name: N-[(2S)-1-[[(2S)-1-[[3-[4-(aminomethyl)piperidine-1-carbonyl]phenyl]methylamino]-3-methyl-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide
Canonical SMILES: CCC(C)[C@@H](C(=O)NCC1=CC(=CC=C1)C(=O)N2CCC(CC2)CN)NC(=O)[C@H](CC3CCCCC3)NC(=O)C4=CC=NO4
InChI: InChI=1S/C33H48N6O5/c1-3-22(2)29(38-30(40)27(19-23-8-5-4-6-9-23)37-31(41)28-12-15-36-44-28)32(42)35-21-25-10-7-11-26(18-25)33(43)39-16-13-24(20-34)14-17-39/h7,10-12,15,18,22-24,27,29H,3-6,8-9,13-14,16-17,19-21,34H2,1-2H3,(H,35,42)(H,37,41)(H,38,40)/t22?,27-,29-/m0/s1
InChIKey: HXLQLJFWNKMGET-KCPQSXFMSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Proteinase activated receptor 2 (PAR2)	TTQR74A	PAR2_HUMAN	Agonist	[2]

------------------------------------------------------------------------------------

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: 6657).
2	Novel agonists and antagonists for human protease activated receptor 2. J Med Chem. 2010 Oct 28;53(20):7428-40.
3	Protease activated receptor 2 (PAR2) modulators: a patent review (2010-2015).Expert Opin Ther Pat. 2016;26(4):471-83.