Call +1 (833) 552-7181 or Contact us Earn $25 in coupons on your first order with Aladdin!
Toggle Nav
My Cart
Search
Advanced Search
Menu
Sign In
྾

N-[(3beta,5beta,7alpha,12alpha)-3-[[[[[[4,7,10-Tris(carboxymethyl)-1,4,7,10-tetraazacyclododec-1-yl]acetyl]amino]ethoxyethoxy]acetyl]amino]-7,12-dihydroxycholan-24-yl]-L-glutaminyl-L-tryptophyl-L-alanyl-L-valyl-glycyl-L-histidyl-L-leucyl-L-methioninamide

main product photo

ID: ALA3984268

PubChem CID: 87366958

Max Phase: Preclinical

Molecular Formula: C89H141N19O22S

Molecular Weight: 1861.29

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES:  CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](NC(=O)COCCOCCNC(=O)CN5CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(C)C)C(N)=O

Standard InChI:  InChI=1S/C89H141N19O22S/c1-51(2)36-66(85(126)101-64(81(91)122)21-35-131-9)102-86(127)68(40-58-43-92-50-96-58)100-73(113)44-95-87(128)80(52(3)4)104-82(123)54(6)97-84(125)67(37-55-42-94-63-13-11-10-12-59(55)63)103-83(124)65(17-18-71(90)111)99-72(112)19-14-53(5)60-15-16-61-79-62(41-70(110)89(60,61)8)88(7)22-20-57(38-56(88)39-69(79)109)98-75(115)49-130-34-33-129-32-23-93-74(114)45-105-24-26-106(46-76(116)117)28-30-108(48-78(120)121)31-29-107(27-25-105)47-77(118)119/h10-13,42-43,50-54,56-57,60-62,64-70,79-80,94,109-110H,14-41,44-49H2,1-9H3,(H2,90,111)(H2,91,122)(H,92,96)(H,93,114)(H,95,128)(H,97,125)(H,98,115)(H,99,112)(H,100,113)(H,101,126)(H,102,127)(H,103,124)(H,104,123)(H,116,117)(H,118,119)(H,120,121)/t53-,54+,56+,57+,60-,61+,62+,64+,65+,66+,67+,68+,69-,70+,79+,80+,88+,89-/m1/s1

Standard InChI Key:  IAEWKGIOFOUGRZ-WSFKVXFUSA-N

Molfile:  

     RDKit          2D

136143  0  0  0  0  0  0  0  0999 V2000
    7.8510   -8.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0256   -8.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8701   -7.2104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0732   -6.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1057   -6.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9129   -6.0242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1344   -5.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9638   -5.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1219   -6.0513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9150   -6.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8760   -7.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0648   -7.2385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2622   -7.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4418   -8.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8384   -9.1298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2350   -8.8257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6227   -7.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4307   -7.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9842   -8.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6803   -6.8736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7299   -5.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5498   -4.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1499   -4.1332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522   -4.4328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3395    0.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9993    1.9641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5761    1.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9003   -0.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7138    0.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2746   -0.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0880   -0.2311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3669    1.5556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6035    2.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9549    1.9583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3941    2.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0265    2.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9917    4.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2565    3.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9820    4.8537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7128    4.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1937    5.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8448    5.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0187    5.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5431    5.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8820    4.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6307    3.3456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4215    3.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0811    4.9492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9822    2.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6580    4.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4487    4.5324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6853    5.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0368    4.9351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4760    5.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1084    5.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3383    6.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2946    5.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7125    6.3307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5033    6.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1630    7.9261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7399    7.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5305    7.5175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.7671    8.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1186    7.9203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5578    8.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1902    8.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8975   10.3613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.3616   11.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1589   10.8227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.1859    9.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4202    9.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7944    9.3076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.5851    9.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2448   10.9113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8217   10.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1458    8.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9594    9.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5201    8.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1960    9.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6124   10.4944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.8490   11.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2004   10.8972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.6397   11.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2720   11.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5021   12.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9252   13.2908    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   29.1551   14.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8763   12.2928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0445   -1.2080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5489    0.3687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9800    0.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2133    1.7587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1779    0.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6091    1.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8070    1.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1899   -1.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1899   -1.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9021   -2.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9021   -0.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6143   -1.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6108   -1.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3197   -2.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0367   -1.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3268   -0.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0364   -1.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0532    0.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3321    0.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7628    0.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7538   -0.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5326   -0.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0229   -0.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5471    0.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7574    0.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6069   -0.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4759   -2.3088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2651    1.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6028   -2.7162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3722    0.3976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3268   -1.4834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7538   -1.4993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0364   -0.2534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0633    1.3959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7488   -2.3155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0490   -2.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7606   -1.0742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3350   -1.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6222   -2.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9081   -1.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1953   -2.3151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1965   -3.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4837   -3.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4848   -4.3756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1989   -4.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2001   -5.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9118   -4.3735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  1  1  0
  3 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
  9 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 27 32  1  0
 35 46  1  0
 50 51  1  0
 54 58  1  0
 61 62  1  0
 65 72  1  0
 75 80  1  0
 83 88  1  0
 25 27  1  0
 27 26  2  0
 25 28  1  6
 28 29  1  0
 29 30  1  0
 30 31  2  0
 32 33  1  0
 33 35  1  0
 35 34  2  0
 33 36  1  1
 36 38  1  0
 37 38  2  0
 38 40  1  0
 39 37  1  0
 41 39  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 40  1  0
 46 47  1  0
 47 50  1  0
 50 48  2  0
 47 49  1  6
 51 52  1  0
 52 54  1  0
 54 53  2  0
 52 55  1  1
 55 56  1  0
 55 57  1  0
 58 59  1  0
 59 61  1  0
 61 60  2  0
 62 63  1  0
 63 65  1  0
 65 64  2  0
 63 66  1  1
 66 71  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  2  0
 71 67  1  0
 72 73  1  0
 73 75  1  0
 75 74  2  0
 73 76  1  6
 76 77  1  0
 77 78  1  0
 77 79  1  0
 80 81  1  0
 81 83  1  0
 83 82  2  0
 81 84  1  1
 84 85  1  0
 85 86  1  0
 86 87  1  0
 30 89  1  0
 25 90  1  0
 90 91  1  0
 91 92  2  0
 91 93  1  0
 93 94  1  0
 94 95  1  0
 96 97  1  0
 96 99  1  0
 97 98  1  0
 98101  1  0
100 99  1  0
100101  1  0
100104  1  0
101102  1  0
102103  1  0
103105  1  0
104105  1  0
104107  1  0
105109  1  0
108106  1  0
106107  1  0
108109  1  0
109110  1  0
110111  1  0
111112  1  0
112108  1  0
108113  1  1
100114  1  1
 97115  1  1
112 95  1  0
 95116  1  6
101117  1  1
112118  1  6
104119  1  6
109120  1  6
105121  1  1
106122  1  6
103123  1  6
115124  1  0
124125  1  0
124126  2  0
125127  1  0
127128  1  0
128129  1  0
129130  1  0
130131  1  0
131132  1  0
132133  1  0
133134  1  0
134135  1  0
134136  2  0
135  6  1  0
M  END

Associated Targets(Human)

GRPR Tchem Gastrin releasing peptide receptor (289 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 1861.29Molecular Weight (Monoisotopic): 1860.0219AlogP: ┄#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.  (2011)  Gastrin releasing peptide compounds, 

Source

Source(1):

🔙[Back to Compounds]
Privacy Policy Website Terms of Use Return policy Terms and Conditions of Sale Cookie Policy Sales Policy
Products are chemical reagents for research use only and are not intended for human use. We do not sell to patients.
Copyright © 2023-present Aladdin Scientific Corp . All rights reserved.