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[Ala5]hNPS

ID: ALA438115

PubChem CID: 44427693

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)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=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(124-76(136)50(4)110-85(145)65(42-69(100)132)120-80(140)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)89(149)107-44-71(134)123-73(51(5)129)90(150)108-43-70(133)111-62(33-39-154-7)83(143)113-57(27-15-18-35-96)79(139)114-58(28-16-19-36-97)84(144)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)82(142)115-59(29-20-37-105-93(101)102)78(138)109-49(3)75(135)112-56(26-14-17-34-95)81(141)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,107,149)(H,108,150)(H,109,138)(H,110,145)(H,111,133)(H,112,135)(H,113,143)(H,114,139)(H,115,142)(H,116,146)(H,117,147)(H,118,137)(H,119,148)(H,120,140)(H,121,151)(H,122,141)(H,123,134)(H,124,136)(H,125,144)(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:  MEZZZJWZYULIIE-BRYIGPOFSA-N

Molfile:  

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  5  7  1  0
  7  6  2  0
  5  8  1  6
  8  9  1  0
118 24  1  0
 20118  1  0
127 56  1  0
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119 27  1  0
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  3112  1  0
112  5  1  0
130 69  1  0
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120 31  1  0
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115 12  1  0
  7115  1  0
132 73  1  0
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121 34  1  0
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133 77  1  0
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111  1  1  0
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135 84  1  0
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116 18  1  0
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123 39  1  0
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137 86  1  0
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113 10  1  0
 17113  1  0
138 92  1  0
 88138  1  0
124 42  1  0
 41124  1  0
139 96  1  0
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102140  1  0
125 49  1  0
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141103  1  0
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106142  1  0
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105143  1  0
  9144  2  0
 10 11  2  0
144145  1  0
 12 14  1  0
145146  2  0
 14 13  2  0
146147  1  0
 12 15  1  1
147148  2  0
148  9  1  0
 15 16  1  0
 76149  1  0
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149150  2  0
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150151  1  0
 20 19  2  0
151152  2  0
 18 21  1  6
152153  1  0
 21 22  1  0
153154  2  0
154149  1  0
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