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
྾

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,5S,8S,11S,15E,20S)-20-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-hydroxy-propanoyl]amino]-8-(4-aminobutyl)-5-isobutyl-2,11,20-trimethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]propanoyl]amino]propanoyl]amino]hexanoic acid

main product photo

ID: ALA4205523

PubChem CID: 145976118

Max Phase: Preclinical

Molecular Formula: C99H175N23O23

Molecular Weight: 2055.63

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES:  CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@](C)(NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)COCCOCCOCCN)C(C)C)CCC/C=C/CCC[C@@](C)(C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCCN)NC1=O

Standard InChI:  InChI=1S/C99H175N23O23/c1-60(2)54-74(116-87(131)71(38-24-31-45-102)112-85(129)69(36-22-29-43-100)110-79(124)59-145-53-52-144-51-50-143-49-48-105)88(132)107-65(10)82(126)111-70(37-23-30-44-101)86(130)118-77(57-68-34-20-19-21-35-68)90(134)117-76(56-62(5)6)91(135)120-80(63(7)8)94(138)119-78(58-123)93(137)122-99(14)42-28-18-16-15-17-27-41-98(13,96(141)108-66(11)81(125)106-64(9)83(127)114-73(95(139)140)40-26-33-47-104)121-92(136)72(39-25-32-46-103)113-89(133)75(55-61(3)4)115-84(128)67(12)109-97(99)142/h15-16,19-21,34-35,60-67,69-78,80,123H,17-18,22-33,36-59,100-105H2,1-14H3,(H,106,125)(H,107,132)(H,108,141)(H,109,142)(H,110,124)(H,111,126)(H,112,129)(H,113,133)(H,114,127)(H,115,128)(H,116,131)(H,117,134)(H,118,130)(H,119,138)(H,120,135)(H,121,136)(H,122,137)(H,139,140)/b16-15+/t64-,65-,66-,67-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,80-,98-,99-/m0/s1

Standard InChI Key:  DXLMIRRJWHEIGD-QQBWXSFDSA-N

Molfile:  

     RDKit          2D

145146  0  0  0  0  0  0  0  0999 V2000
   -1.4944  -15.5782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0027  -15.5523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7118  -15.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4209  -16.3695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4209  -15.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7118  -14.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4209  -13.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4209  -13.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1300  -12.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1300  -11.8625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1300  -15.1396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8432  -15.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5523  -14.3224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5523  -15.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8432  -16.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5523  -16.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5523  -17.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2614  -18.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2614  -18.8293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2614  -15.5523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9705  -15.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6837  -16.3695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6837  -15.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9705  -14.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6837  -13.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6837  -13.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3928  -14.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3928  -15.1396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1019  -15.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8110  -14.3224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1019  -16.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8110  -15.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5242  -15.5523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2333  -15.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9424  -16.3695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9424  -15.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2333  -14.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9424  -13.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9424  -13.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6515  -12.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6515  -11.8625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6515  -15.1396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3647  -15.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0738  -14.3224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0738  -15.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3647  -16.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0738  -17.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0738  -16.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7801  -16.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4907  -16.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4907  -17.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7801  -18.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7829  -15.5523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4919  -15.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2052  -16.3695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2052  -15.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4919  -14.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2052  -13.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2052  -13.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9143  -14.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9143  -15.1396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6233  -15.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3324  -14.3224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3324  -15.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6233  -16.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3324  -16.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9143  -16.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0415  -15.5523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7547  -15.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4638  -16.3695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4638  -15.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7547  -14.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4638  -13.9096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1729  -15.1396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.8820  -15.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5952  -14.3224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5952  -15.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3043  -15.5523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.0123  -15.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8476  -16.5513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3436  -14.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3351  -15.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1537  -15.9898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.4766  -16.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7794  -16.1800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2919  -16.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9891  -17.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3119  -18.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8244  -18.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1305  -18.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6181  -17.5926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.4334  -17.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2687  -19.0945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.7562  -18.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9209  -17.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7362  -17.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2237  -16.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0390  -16.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5265  -15.9005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.5715  -18.5304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.8944  -19.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2005  -18.7231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.7130  -19.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0358  -20.1332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.8512  -20.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6865  -21.6351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.3387  -19.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1740  -20.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9893  -21.0711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.3155  -21.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6183  -21.2638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.1308  -21.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8280  -22.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4536  -22.6739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.2689  -22.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1076  -24.1782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.5951  -23.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7565  -22.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5751  -22.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0626  -21.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8779  -21.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.3654  -20.9842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.4104  -23.6142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8645  -16.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9514  -17.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9380  -18.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9382  -19.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4060  -19.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8763  -19.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2673  -19.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7190  -20.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2987  -16.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1033  -20.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2936  -15.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5873  -15.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8782  -15.1512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1719  -15.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4628  -15.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7565  -15.5672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0474  -15.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3411  -15.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6320  -15.1661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2907  -14.3290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0825  -15.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7849  -15.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5 11  1  0
 14 20  1  0
 23 28  1  0
 32 33  1  0
 36 42  1  0
 45 53  1  0
 56 61  1  0
 64 68  1  0
 71 74  1  0
 77 78  1  0
 82 83  1  0
 86 91  1  0
 94100  1  0
103104  1  0
108109  1  0
112114  1  0
117123  1  0
  2  3  1  0
  3  5  1  0
  5  4  2  0
  3  6  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 11 12  1  0
 12 14  1  0
 14 13  2  0
 12 15  1  6
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 21  1  0
 21 23  1  0
 23 22  2  0
 21 24  1  1
 24 25  1  0
 25 26  1  0
 25 27  1  0
 28 29  1  0
 29 32  1  0
 32 30  2  0
 29 31  1  6
 33 34  1  0
 34 36  1  0
 36 35  2  0
 34 37  1  1
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 42 43  1  0
 43 45  1  0
 45 44  2  0
 43 46  1  6
 46 48  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 47  1  0
 53 54  1  0
 54 56  1  0
 56 55  2  0
 54 57  1  1
 57 58  1  0
 58 59  1  0
 58 60  1  0
 61 62  1  0
 62 64  1  0
 64 63  2  0
 62 65  1  6
 65 66  1  0
 65 67  1  0
 68 69  1  0
 69 71  1  0
 71 70  2  0
 69 72  1  1
 72 73  1  0
 74 75  1  0
 75 77  1  0
 77 76  2  0
 78 79  1  0
 79 82  1  0
 82 80  2  0
 79 81  1  1
 83 84  1  0
 84 86  1  0
 86 85  2  0
 84 87  1  6
 87 88  1  0
 88 89  1  0
 88 90  1  0
 91 92  1  0
 92 94  1  0
 94 93  2  0
 92 95  1  1
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
100101  1  0
101103  1  0
103102  2  0
104105  1  0
105108  1  0
108106  2  0
105107  1  1
109110  1  0
110112  1  0
112111  2  0
110113  1  6
114115  1  0
115117  1  0
117116  2  0
115118  1  1
118119  1  0
119120  1  0
120121  1  0
121122  1  0
 75124  1  0
124125  1  0
125126  1  0
126127  1  0
101128  1  0
128129  1  0
129131  1  0
127130  2  0
130131  1  0
 75132  1  1
101133  1  1
  2134  1  0
134135  1  0
135136  1  0
136137  1  0
137138  1  0
138139  1  0
139140  1  0
140141  1  0
141142  1  0
134143  2  0
142144  1  0
144145  1  0
145  1  1  0
M  END

Alternative Forms

  1. Parent:

    ALA4205523

    ---

Associated Targets(Human)

PRKAR2B Tchem cAMP-dependent protein kinase type II-beta regulatory subunit (13 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PRKAR2A Tchem cAMP-dependent protein kinase type II-alpha regulatory subunit (246 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PRKAR1B Tbio cAMP-dependent protein kinase type I-beta regulatory subunit (13 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PRKAR1A Tbio cAMP-dependent protein kinase type I-alpha regulatory subunit (18 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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

Biocomponents

Calculated Properties

Molecular Weight: 2055.63Molecular Weight (Monoisotopic): 2054.3231AlogP: ┄#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. Bendzunas NG, Dörfler S, Autenrieth K, Bertinetti D, Machal EMF, Kennedy EJ, Herberg FW..  (2018)  Investigating PKA-RII specificity using analogs of the PKA:AKAP peptide inhibitor STAD-2.,  26  (6): [PMID:29449124] [10.1016/j.bmc.2018.02.001]

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.