Your company account is blocked and you cannot place orders. If you have questions, please contact your company administrator.

SFRNGVGTAMKKTSFQRAKS

ID: ALA438866

PubChem CID: 44427695

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

Molfile:  

     RDKit          2D

154155  0  0  1  0  0  0  0  0999 V2000
  -21.2797   -2.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.5641   -3.6380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -20.5641   -2.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.2797   -1.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.1413   -2.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4284   -1.5720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4284   -2.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.1413   -3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4284   -4.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4284   -4.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7154   -3.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0050   -4.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0050   -4.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7141   -5.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5663    0.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9960   -2.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2790   -3.6366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2790   -2.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9960   -1.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2790   -1.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2790   -0.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8535   -2.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1407   -1.5753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1407   -2.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8535   -3.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1407   -4.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1407   -4.8746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7129   -2.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0002   -3.6405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0002   -2.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5704   -2.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8492   -1.5717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8492   -2.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5704   -3.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8492   -4.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2872   -4.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4228   -2.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7102   -3.6379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7102   -2.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2848   -2.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5658   -1.5767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5658   -2.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2848   -3.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9975   -4.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1357   -2.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4218   -3.6426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4218   -2.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9956   -2.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2776   -1.5785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2776   -2.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9956   -3.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2776   -4.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2776   -4.8778    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5637   -5.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1500   -2.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8637   -3.6399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8637   -2.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1500   -1.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8637   -1.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8637   -0.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5818    0.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2941   -2.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0080   -1.5840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0080   -2.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2941   -3.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0080   -4.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0080   -4.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7219   -5.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4349   -2.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1488   -3.6435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1488   -2.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4349   -1.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7168   -1.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5774   -2.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2912   -1.5814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2912   -2.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5774   -3.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7186   -2.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4325   -3.6420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4325   -2.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7186   -1.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4325   -0.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4325   -1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1462   -1.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8584   -1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8584   -0.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1448    0.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8599   -2.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5739   -1.5859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5739   -2.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8599   -3.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5739   -4.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5739   -4.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2877   -5.3008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4331    0.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0031   -2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7211   -3.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7211   -2.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0031   -1.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7211   -1.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7211   -0.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1471   -2.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8611   -1.5860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1471   -3.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8611   -2.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2897   -2.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0037   -3.6451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0037   -2.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2897   -1.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0037   -1.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0037   -0.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7176    0.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4325   -2.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1463   -1.5819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1463   -2.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4325   -3.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.9945   -2.8135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -20.5794   -1.1618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -19.8517   -2.3974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5663    0.0782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2889    1.3128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8583    1.3144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7154   -2.8108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5662   -2.3983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4358   -3.6400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4256   -2.8176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2873   -2.4020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1430   -2.8132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9974   -2.3997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5694   -4.0514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8522   -2.8153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7095   -2.4015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5639   -2.8170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5818    0.8977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5804   -2.4065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7258   -6.1235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7219   -2.8221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1528   -1.1689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8628   -2.4056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2948   -4.0564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0051   -2.8197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1476   -2.4060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8636   -5.2993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4334    0.0677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7195    1.3129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1471    1.3129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2876   -2.8243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4334   -2.4088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5760   -2.8225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7176    0.8925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7176   -2.4068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1463   -4.0586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8602   -2.8204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1331   -1.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14  9  1  0
 16 18  1  0
 18 17  2  0
 16 19  1  1
 19 20  1  0
 20 21  1  0
 22 24  1  0
 24 23  2  0
 22 25  1  6
 25 26  1  0
 26 27  2  0
 28 30  1  0
 30 29  2  0
 31 33  1  0
 33 32  2  0
 31 34  1  6
 34 35  1  0
 34 36  1  0
 37 39  1  0
 39 38  2  0
 40 42  1  0
 42 41  2  0
 40 43  1  0
 43 44  1  0
 45 47  1  0
 47 46  2  0
 48 50  1  0
 50 49  2  0
 48 51  1  6
 51 52  1  0
 52 53  1  0
 53 54  1  0
 55 57  1  0
 57 56  2  0
 55 58  1  1
 58 59  1  0
 59 60  1  0
 60 61  1  0
 62 64  1  0
 64 63  2  0
 62 65  1  6
 65 66  1  0
 66 67  1  0
 67 68  1  0
 69 71  1  0
 71 70  2  0
 69 72  1  0
 72 73  1  0
 74 76  1  0
 76 75  2  0
 74 77  1  6
 78 80  1  0
 80 79  2  0
 78 81  1  1
 81 83  1  0
 82 83  2  0
 83 84  1  0
 84 85  2  0
 85 86  1  0
 86 87  2  0
 87 82  1  0
 88 90  1  0
 90 89  2  0
 88 91  1  6
 91 92  1  0
 92 93  1  0
 93 94  2  0
 96 98  1  0
 98 97  2  0
 96 99  1  1
 99100  1  0
100101  1  0
102105  1  0
105103  2  0
102104  1  6
106108  1  0
108107  2  0
106109  1  1
109110  1  0
110111  1  0
111112  1  0
113115  1  0
115114  2  0
113116  1  6
  1  3  1  0
  3  2  2  0
  1  4  1  1
  5  7  1  0
  7  6  2  0
  5  8  1  6
  8 10  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 26125  1  0
135 62  1  0
 57135  1  0
  4118  1  0
 68136  1  0
126 28  1  0
 24126  1  0
 69137  1  1
 64137  1  0
 15121  1  0
 72138  1  1
127 31  1  0
 30127  1  0
139 74  1  0
 71139  1  0
117  1  1  0
 77140  1  0
128 37  1  0
 33128  1  0
141 78  1  0
 76141  1  0
 15122  2  0
142 88  1  0
 80142  1  0
 40129  1  6
 39129  1  0
 93143  1  0
  3119  1  0
119  5  1  0
144 95  1  0
101144  1  0
 43130  1  6
 95145  1  0
123 16  1  0
  7123  1  0
 95146  2  0
131 45  1  0
 42131  1  0
147 96  1  0
 90147  1  0
148102  1  0
 98148  1  0
132 48  1  0
 47132  1  0
149106  1  0
105149  1  0
124 22  1  0
 18124  1  0
112150  1  0
133 55  1  0
 50133  1  0
151113  1  0
108151  1  0
120 15  1  0
 21120  1  0
116152  1  0
 61134  1  0
115153  1  0
 45154  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: 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