Details of the Drug

General Information of Drug (ID: DM9FNQ6)

Drug Name

TIPPpsi

Synonyms

TIPP-psi

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)

620.7

Logarithm of the Partition Coefficient (xlogp)

2.3

Rotatable Bond Count (rotbonds)

13

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C37H40N4O5
IUPAC Name: (2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
Canonical SMILES: C1[C@H](N(CC2=CC=CC=C21)C(=O)[C@H](CC3=CC=C(C=C3)O)N)CN[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)O
InChI: InChI=1S/C37H40N4O5/c38-32(19-27-15-17-31(42)18-16-27)36(44)41-24-29-14-8-7-13-28(29)22-30(41)23-39-33(20-25-9-3-1-4-10-25)35(43)40-34(37(45)46)21-26-11-5-2-6-12-26/h1-18,30,32-34,39,42H,19-24,38H2,(H,40,43)(H,45,46)/t30-,32-,33-,34-/m0/s1
InChIKey: RPKMHCAOERKVEC-DYTOPAQESA-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
Opioid receptor delta (OPRD1)	DTT	OPRD1	5.52E-01	0.03	0.23

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: 1637).
2	TIPP[psi]: a highly potent and stable pseudopeptide delta opioid receptor antagonist with extraordinary delta selectivity. J Med Chem. 1993 Oct 15;36(21):3182-7.