Details of the Drug

General Information of Drug (ID: DMP1DO4)

Drug Name

GR100679

Synonyms

GR 100679; GR-100679

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)

616.7

Logarithm of the Partition Coefficient (xlogp)

3.4

Rotatable Bond Count (rotbonds)

13

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C34H44N6O5
IUPAC Name: N-[2-[[(2S)-1-[[(2R)-1-[[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]cyclohexanecarboxamide
Canonical SMILES: C[C@@H](C(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N(C)C)NC(=O)CNC(=O)C4CCCCC4
InChI: InChI=1S/C34H44N6O5/c1-22(37-30(41)21-36-32(43)24-14-8-5-9-15-24)31(42)38-28(19-25-20-35-27-17-11-10-16-26(25)27)33(44)39-29(34(45)40(2)3)18-23-12-6-4-7-13-23/h4,6-7,10-13,16-17,20,22,24,28-29,35H,5,8-9,14-15,18-19,21H2,1-3H3,(H,36,43)(H,37,41)(H,38,42)(H,39,44)/t22-,28+,29-/m0/s1
InChIKey: IBHXDZADSPABSD-GJDOKZOISA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

Molecular Interaction Atlas (MIA)

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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
Substance-K receptor (TACR2)	DTT	TACR2	6.83E-01	-2.22E-03	-0.01

Molecular Expression Atlas (MEA)

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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: 3880).
2	Characterisation, CNS distribution and function of NK2 receptors studied using potent NK2 receptor antagonists. Regul Pept. 1993 Jul 2;46(1-2):9-19.