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[D-Ala7]hNPS

ID: ALA437764

PubChem CID: 44427706

Max Phase: Preclinical

Molecular Formula: C94H157N31O28S

Molecular Weight: 2201.55

Molecule Type: Protein

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](C)NC(=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/C94H157N31O28S/c1-48(2)72(123-71(134)44-107-78(138)65(42-69(100)132)120-81(141)60(30-21-38-106-94(103)104)116-86(146)63(118-77(137)55(98)45-126)40-53-22-10-8-11-23-53)90(150)110-50(4)76(136)124-73(51(5)129)89(149)108-43-70(133)111-62(33-39-154-7)84(144)113-57(27-15-18-35-96)80(140)114-58(28-16-19-36-97)85(145)125-74(52(6)130)91(151)121-66(46-127)88(148)119-64(41-54-24-12-9-13-25-54)87(147)117-61(31-32-68(99)131)83(143)115-59(29-20-37-105-93(101)102)79(139)109-49(3)75(135)112-56(26-14-17-34-95)82(142)122-67(47-128)92(152)153/h8-13,22-25,48-52,55-67,72-74,126-130H,14-21,26-47,95-98H2,1-7H3,(H2,99,131)(H2,100,132)(H,107,138)(H,108,149)(H,109,139)(H,110,150)(H,111,133)(H,112,135)(H,113,144)(H,114,140)(H,115,143)(H,116,146)(H,117,147)(H,118,137)(H,119,148)(H,120,141)(H,121,151)(H,122,142)(H,123,134)(H,124,136)(H,125,145)(H,152,153)(H4,101,102,105)(H4,103,104,106)/t49-,50+,51+,52+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,72-,73-,74-/m0/s1

Standard InChI Key:  YPEWJRLXCMBDTK-UYOCUADFSA-N

Molfile:  

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115114  2  0
113116  1  6
  1  3  1  0
  3  2  2  0
  1  4  1  1
  5  7  1  0
  7  6  2  0
  5  8  1  6
  8 10  1  0
  9 10  2  0
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135 62  1  0
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  4118  1  0
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126 28  1  0
 24126  1  0
 69137  1  1
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 15121  1  0
 72138  1  1
127 31  1  0
 30127  1  0
139 74  1  0
 71139  1  0
117  1  1  0
 77140  1  0
128 37  1  0
 33128  1  0
141 78  1  0
 76141  1  0
 15122  2  0
142 88  1  0
 80142  1  0
 40129  1  6
 39129  1  0
 93143  1  0
  3119  1  0
119  5  1  0
144 95  1  0
101144  1  0
 43130  1  6
 95145  1  0
123 16  1  0
  7123  1  0
 95146  2  0
131 45  1  0
 42131  1  0
147 96  1  0
 90147  1  0
148102  1  0
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132 48  1  0
 47132  1  0
149106  1  0
105149  1  0
124 22  1  0
 18124  1  0
112150  1  0
133 55  1  0
 50133  1  0
151113  1  0
108151  1  0
120 15  1  0
 21120  1  0
116152  1  0
 61134  1  0
115153  1  0
 37154  1  6
M  END

Associated Targets(non-human)

Npsr1 Neuropeptide S receptor (260 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: 2201.55Molecular Weight (Monoisotopic): 2200.1535AlogP: #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]

Source