Details of the Drug

General Information of Drug (ID: DMR2TZK)

Drug Name

GR-82334

Synonyms

GR 82334; 129623-01-4; Physalaemin(1-11), D-pro(9)(spiro-gamma-lactam)leu(10)-trp(11)-; Physalemin, 9-deglycine-10-((5S)-6-oxo-L-alpha-(2-methylpropyl)-1,7-diazaspiro(4.4)nonane-7-acetic acid)-11-L-tryptophanamide-; SCHEMBL7945525; gr82334; DTXSID10156209; MFCD00214619; AKOS024456738; LS-184749; B5161; GR 82334, > pGlu-Ala-Asp-Pro-Asn-Lys-Phe-Tyr-Pro(spiro-; A-lactam-Leu-Trp-NH2

Indication

Disease Entry	ICD 11	Status	REF
Vomiting	MD90	Terminated	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 5

Molecular Weight (mw)

1386.6

Logarithm of the Partition Coefficient (xlogp)

-2.2

Rotatable Bond Count (rotbonds)

34

Hydrogen Bond Donor Count (hbonddonor)

14

Hydrogen Bond Acceptor Count (hbondacc)

17

Chemical Identifiers

Formula: C69H91N15O16
IUPAC Name: (3S)-4-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[(5S)-7-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonan-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoic acid
Canonical SMILES: C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N4CCC[C@@]45CCN(C5=O)[C@@H](CC(C)C)C(=O)N[C@@H](CC6=CNC7=CC=CC=C76)C(=O)N)NC(=O)[C@@H]8CCC(=O)N8
InChI: InChI=1S/C69H91N15O16/c1-38(2)31-54(65(97)77-48(58(72)90)34-42-37-73-45-16-8-7-15-44(42)45)83-30-26-69(68(83)100)25-12-29-84(69)67(99)51(33-41-19-21-43(85)22-20-41)81-62(94)49(32-40-13-5-4-6-14-40)78-61(93)46(17-9-10-27-70)76-63(95)50(35-55(71)86)79-64(96)53-18-11-28-82(53)66(98)52(36-57(88)89)80-59(91)39(3)74-60(92)47-23-24-56(87)75-47/h4-8,13-16,19-22,37-39,46-54,73,85H,9-12,17-18,23-36,70H2,1-3H3,(H2,71,86)(H2,72,90)(H,74,92)(H,75,87)(H,76,95)(H,77,97)(H,78,93)(H,79,96)(H,80,91)(H,81,94)(H,88,89)/t39-,46-,47-,48-,49-,50-,51-,52-,53-,54-,69-/m0/s1
InChIKey: KWECNVXXONDEKG-JTCMYMKESA-N

Cross-matching ID

PubChem CID: 16130972
CAS Number: 129623-01-4
TTD ID: D05REL

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Substance-P receptor (TACR1)	TTZPO1L	NK1R_HUMAN	Antagonist	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Vomiting

ICD Disease Classification

MD90

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Substance-P receptor (TACR1)	DTT	TACR1	7.40E-01	0.02	0.07
Substance-P receptor (TACR1)	DTT	TACR1	8.57E-01	-0.02	-0.18

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800005872)
2	Effect of the NK-1 receptor antagonist GR 82,334 on reflexly-induced bladder contractions. Life Sci. 1992;51(26):PL277-80.