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[Ala7,9,13]hNPS

ID: ALA406582

PubChem CID: 44427703

Max Phase: Preclinical

Molecular Formula: C94H157N31O27S

Molecular Weight: 2185.55

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)[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)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/C94H157N31O27S/c1-48(2)72(124-71(132)44-107-79(138)66(43-70(100)131)121-83(142)61(31-22-39-106-94(103)104)117-87(146)64(119-78(137)56(98)45-126)41-54-23-11-9-12-24-54)90(149)110-52(6)77(136)125-73(53(7)129)91(150)111-51(5)75(134)113-63(34-40-153-8)86(145)115-59(29-17-20-37-97)82(141)114-57(27-15-18-35-95)80(139)109-50(4)76(135)122-67(46-127)89(148)120-65(42-55-25-13-10-14-26-55)88(147)118-62(32-33-69(99)130)85(144)116-60(30-21-38-105-93(101)102)81(140)108-49(3)74(133)112-58(28-16-19-36-96)84(143)123-68(47-128)92(151)152/h9-14,23-26,48-53,56-68,72-73,126-129H,15-22,27-47,95-98H2,1-8H3,(H2,99,130)(H2,100,131)(H,107,138)(H,108,140)(H,109,139)(H,110,149)(H,111,150)(H,112,133)(H,113,134)(H,114,141)(H,115,145)(H,116,144)(H,117,146)(H,118,147)(H,119,137)(H,120,148)(H,121,142)(H,122,135)(H,123,143)(H,124,132)(H,125,136)(H,151,152)(H4,101,102,105)(H4,103,104,106)/t49-,50-,51-,52-,53+,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,72-,73-/m0/s1

Standard InChI Key:  UKAXVRSOHYMFOV-ASTBUZBYSA-N

Molfile:  

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  5  8  1  6
  8 10  1  0
  9 10  2  0
 10 11  1  0
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 13 14  2  0
 26124  1  0
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
 45152  1  1
 14  9  1  0
 37153  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: 2185.55Molecular Weight (Monoisotopic): 2184.1586AlogP: #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