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[Ala9,13]hNPS

ID: ALA437838

PubChem CID: 44427697

Max Phase: Preclinical

Molecular Formula: C93H155N31O27S

Molecular Weight: 2171.52

Molecule Type: Protein

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CSCC[C@H](NC(=O)[C@H](C)NC(=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)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

Standard InChI:  InChI=1S/C93H155N31O27S/c1-48(2)72(123-70(131)43-106-78(137)65(42-69(99)130)120-82(141)60(30-21-38-105-93(102)103)116-86(145)63(118-77(136)55(97)45-125)40-53-22-10-8-11-23-53)89(148)107-44-71(132)124-73(52(6)128)90(149)110-51(5)75(134)112-62(33-39-152-7)85(144)114-58(28-16-19-36-96)81(140)113-56(26-14-17-34-94)79(138)109-50(4)76(135)121-66(46-126)88(147)119-64(41-54-24-12-9-13-25-54)87(146)117-61(31-32-68(98)129)84(143)115-59(29-20-37-104-92(100)101)80(139)108-49(3)74(133)111-57(27-15-18-35-95)83(142)122-67(47-127)91(150)151/h8-13,22-25,48-52,55-67,72-73,125-128H,14-21,26-47,94-97H2,1-7H3,(H2,98,129)(H2,99,130)(H,106,137)(H,107,148)(H,108,139)(H,109,138)(H,110,149)(H,111,133)(H,112,134)(H,113,140)(H,114,144)(H,115,143)(H,116,145)(H,117,146)(H,118,136)(H,119,147)(H,120,141)(H,121,135)(H,122,142)(H,123,131)(H,124,132)(H,150,151)(H4,100,101,104)(H4,102,103,105)/t49-,50-,51-,52+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,72-,73-/m0/s1

Standard InChI Key:  PJGJGTXURNBPOD-APMADJRRSA-N

Molfile:  

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  8 10  1  0
  9 10  2  0
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134 62  1  0
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  4117  1  0
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125 28  1  0
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136 69  1  0
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 15120  1  0
126 31  1  0
 30126  1  0
137 73  1  0
 71137  1  0
116  1  1  0
 76138  1  0
127 37  1  0
 33127  1  0
139 77  1  0
 75139  1  0
 15121  2  0
140 87  1  0
 79140  1  0
 40128  1  6
 39128  1  0
 92141  1  0
  3118  1  0
118  5  1  0
142 94  1  0
100142  1  0
 43129  1  6
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122 16  1  0
  7122  1  0
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130 45  1  0
 42130  1  0
145 95  1  0
 89145  1  0
146101  1  0
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131 48  1  0
 47131  1  0
147105  1  0
104147  1  0
123 22  1  0
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111148  1  0
132 55  1  0
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149112  1  0
107149  1  0
119 15  1  0
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115150  1  0
 61133  1  0
114151  1  0
 45152  1  1
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: 2171.52Molecular Weight (Monoisotopic): 2170.1429AlogP: #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