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hNPS

ID: ALA230333

Cas Number: 412938-67-1

PubChem CID: 44123843

Product Number: N287329, Order Now?

Max Phase: Preclinical

Molecular Formula: C93H155N31O28S

Molecular Weight: 2187.52

Molecule Type: Protein

In stock!

Associated Items:

Names and Identifiers

Synonyms: neuropepetide S | Neuropeptide S | Neuropeptide S (human)|412938-67-1|Neuropeptide S|CHEMBL230333|neuropepetide S|BDBM50412707|Neuropeptide S human trifluoroacetate|AKOS027470136

Canonical SMILES:  CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O

Standard InChI:  InChI=1S/C93H155N31O28S/c1-48(2)72(122-70(133)43-106-77(137)64(41-68(99)131)119-80(140)59(29-20-37-105-93(102)103)115-85(145)62(117-76(136)54(97)45-125)39-52-21-9-7-10-22-52)88(148)107-44-71(134)123-73(50(4)128)89(149)108-42-69(132)110-61(32-38-153-6)83(143)112-56(26-14-17-34-95)79(139)113-57(27-15-18-35-96)84(144)124-74(51(5)129)90(150)120-65(46-126)87(147)118-63(40-53-23-11-8-12-24-53)86(146)116-60(30-31-67(98)130)82(142)114-58(28-19-36-104-92(100)101)78(138)109-49(3)75(135)111-55(25-13-16-33-94)81(141)121-66(47-127)91(151)152/h7-12,21-24,48-51,54-66,72-74,125-129H,13-20,25-47,94-97H2,1-6H3,(H2,98,130)(H2,99,131)(H,106,137)(H,107,148)(H,108,149)(H,109,138)(H,110,132)(H,111,135)(H,112,143)(H,113,139)(H,114,142)(H,115,145)(H,116,146)(H,117,136)(H,118,147)(H,119,140)(H,120,150)(H,121,141)(H,122,133)(H,123,134)(H,124,144)(H,151,152)(H4,100,101,104)(H4,102,103,105)/t49-,50+,51+,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,72-,73-,74-/m0/s1

Standard InChI Key:  ZRCUKBVXFDZBKP-XJEBPGRNSA-N

Molfile:  

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M  END

Alternative Forms

  1. Parent:

Associated Targets(Human)

NPSR1 Tchem Neuropeptide S receptor (15785 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Npsr1 Neuropeptide S receptor (260 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mus musculus (284745 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: ProteinTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Calculated Properties

Molecular Weight: 2187.52Molecular Weight (Monoisotopic): 2186.1379AlogP: #Rotatable Bonds:
Polar Surface Area: Molecular Species: HBA: HBD:
#RO5 Violations: HBA (Lipinski): HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: CX LogD:
Aromatic Rings: Heavy Atoms: QED Weighted: Np Likeness Score:

References

1. Tancredi T, Guerrini R, Marzola E, Trapella C, Calo G, Regoli D, Reinscheid RK, Camarda V, Salvadori S, Temussi PA..  (2007)  Conformation-activity relationship of neuropeptide S and some structural mutants: helicity affects their interaction with the receptor.,  50  (18): [PMID:17696420] [10.1021/jm0706822]
2. Camarda V, Trapella C, Calo G, Guerrini R, Rizzi A, Ruzza C, Fiorini S, Marzola E, Reinscheid RK, Regoli D, Salvadori S..  (2008)  Synthesis and biological activity of human neuropeptide S analogues modified in position 2.,  51  (3): [PMID:18181564] [10.1021/jm701204n]
3. Camarda V, Trapella C, Calo' G, Guerrini R, Rizzi A, Ruzza C, Fiorini S, Marzola E, Reinscheid RK, Regoli D, Salvadori S..  (2008)  Structure-activity study at positions 3 and 4 of human neuropeptide S.,  16  (19): [PMID:18793857] [10.1016/j.bmc.2008.08.073]
4. Guerrini R, Camarda V, Trapella C, Calò G, Rizzi A, Ruzza C, Fiorini S, Marzola E, Reinscheid RK, Regoli D, Salvadori S..  (2009)  Synthesis and biological activity of human neuropeptide S analogues modified in position 5: identification of potent and pure neuropeptide S receptor antagonists.,  52  (2): [PMID:19113861] [10.1021/jm8012294]
5. Guerrini R, Camarda V, Trapella C, Caló G, Rizzi A, Ruzza C, Fiorini S, Marzola E, Reinscheid RK, Regoli D, Salvadori S..  (2009)  Further studies at neuropeptide s position 5: discovery of novel neuropeptide S receptor antagonists.,  52  (13): [PMID:19473027] [10.1021/jm900604g]
6. Trapella C, Pela M, Del Zoppo L, Calo G, Camarda V, Ruzza C, Cavazzini A, Costa V, Bertolasi V, Reinscheid RK, Salvadori S, Guerrini R..  (2011)  Synthesis and separation of the enantiomers of the neuropeptide S receptor antagonist (9R/S)-3-oxo-1,1-diphenyl-tetrahydro-oxazolo[3,4-a]pyrazine-7-carboxylic acid 4-fluoro-benzylamide (SHA 68).,  54  (8): [PMID:21466221] [10.1021/jm200138r]

Source