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[Ala1]hNPS

ID: ALA229994

PubChem CID: 44427692

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

Standard InChI Key:  MSXGPNPZSOMICT-DJUZNYNKSA-N

Molfile:  

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 10 11  2  0
 12 14  1  0
 14 13  2  0
 12 15  1  1
 15 16  1  0
 16 17  1  0
 18 20  1  0
127 24  1  0
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136 58  1  0
 53136  1  0
 10123  1  0
 64137  1  0
128 27  1  0
 26128  1  0
 69138  1  1
  3121  1  0
121  5  1  0
139 71  1  0
 68139  1  0
129 33  1  0
 29129  1  0
 74140  1  0
  7124  1  0
124 12  1  0
141 75  1  0
 73141  1  0
130 36  1  0
 35130  1  0
142 80  1  0
 77142  1  0
120  1  1  0
 85143  1  0
 39131  1  6
144 87  1  0
 94144  1  0
 14125  1  0
125 18  1  0
 87145  1  0
132 41  1  0
 38132  1  0
146 89  1  0
 82146  1  0
122 10  1  0
 17122  1  0
147 95  1  0
 91147  1  0
133 44  1  0
 43133  1  0
148 99  1  0
 98148  1  0
 22126  1  0
105149  1  0
134 51  1  0
 46134  1  0
150106  1  0
101150  1  0
109151  1  0
 57135  1  0
108152  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: 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