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SFRNGVGTGMKKASFQRAKS

ID: ALA428331

PubChem CID: 44427696

Max Phase: Preclinical

Molecular Formula: C92H153N31O27S

Molecular Weight: 2157.49

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](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/C92H153N31O27S/c1-48(2)72(122-70(131)43-105-77(136)64(41-68(98)129)119-81(140)59(29-20-37-104-92(101)102)115-85(144)62(117-76(135)54(96)45-124)39-52-21-9-7-10-22-52)88(147)106-44-71(132)123-73(51(5)127)89(148)107-42-69(130)110-61(32-38-151-6)84(143)113-57(27-15-18-35-95)80(139)112-55(25-13-16-33-93)78(137)109-50(4)75(134)120-65(46-125)87(146)118-63(40-53-23-11-8-12-24-53)86(145)116-60(30-31-67(97)128)83(142)114-58(28-19-36-103-91(99)100)79(138)108-49(3)74(133)111-56(26-14-17-34-94)82(141)121-66(47-126)90(149)150/h7-12,21-24,48-51,54-66,72-73,124-127H,13-20,25-47,93-96H2,1-6H3,(H2,97,128)(H2,98,129)(H,105,136)(H,106,147)(H,107,148)(H,108,138)(H,109,137)(H,110,130)(H,111,133)(H,112,139)(H,113,143)(H,114,142)(H,115,144)(H,116,145)(H,117,135)(H,118,146)(H,119,140)(H,120,134)(H,121,141)(H,122,131)(H,123,132)(H,149,150)(H4,99,100,103)(H4,101,102,104)/t49-,50-,51+,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,72-,73-/m0/s1

Standard InChI Key:  XHVANRXEGZHQOX-GYDKITGDSA-N

Molfile:  

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134 62  1  0
 57134  1  0
  4117  1  0
 68135  1  0
125 28  1  0
 24125  1  0
136 69  1  0
 64136  1  0
 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
 94143  1  0
122 16  1  0
  7122  1  0
 94144  2  0
130 45  1  0
 42130  1  0
145 95  1  0
 89145  1  0
146101  1  0
 97146  1  0
131 48  1  0
 47131  1  0
147105  1  0
104147  1  0
123 22  1  0
 18123  1  0
111148  1  0
132 55  1  0
 50132  1  0
149112  1  0
107149  1  0
119 15  1  0
 21119  1  0
115150  1  0
 61133  1  0
114151  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

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Calculated Properties

Molecular Weight: 2157.49Molecular Weight (Monoisotopic): 2156.1273AlogP: #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