1-(2-(1-((S)-2-(2-acetamidoacetamido)-3-phenylpropanamido)cyclopentanecarboxamido)acetamido)-N-((S)-6-amino-1-(1-(2-(1-((S)-1-(1-(2-(1-(2-((S)-6-amino-1-(1-((S)-6-amino-1-((S)-6-amino-1-((S)-6-amino-1-((S)-1,6-diamino-1-oxohexan-2-ylamino)-1-oxohexan-2-ylamino)-1-oxohexan-2-ylamino)-1-oxohexan-2-ylcarbamoyl)cyclopentylamino)-1-oxohexan-2-ylamino)-2-oxoethylcarbamoyl)cyclohexylamino)-2-oxoethylcarbamoyl)cyclopentylamino)-1-oxo-3-phenylpropan-2-ylcarbamoyl)cyclohexylamino)-2-oxoethylcarbamoyl)cyclopentylamino)-1-oxohexan-2-yl)cyclohexanecarboxamide

ID: ALA3822471

PubChem CID: 127050194

Max Phase: Preclinical

Molecular Formula: C111H179N27O21

Molecular Weight: 2227.82

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NC1(C(=O)NCC(=O)NC2(C(=O)N[C@@H](CCCCN)C(=O)NC3(C(=O)NCC(=O)NC4(C(=O)N[C@@H](Cc5ccccc5)C(=O)NC5(C(=O)NCC(=O)NC6(C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NC7(C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)CCCC7)CCCCC6)CCCC5)CCCCC4)CCCC3)CCCCC2)CCCC1

Standard InChI:  InChI=1S/C111H179N27O21/c1-74(139)119-69-85(140)125-83(67-75-37-7-2-8-38-75)96(151)137-107(55-25-26-56-107)100(155)123-72-88(143)133-109(49-19-5-20-50-109)102(157)130-82(46-16-36-66-117)95(150)135-106(53-23-24-54-106)99(154)122-73-89(144)134-110(51-21-6-22-52-110)103(158)131-84(68-76-39-9-3-10-40-76)97(152)138-108(57-27-28-58-108)101(156)121-71-87(142)132-105(47-17-4-18-48-105)98(153)120-70-86(141)124-81(45-15-35-65-116)94(149)136-111(59-29-30-60-111)104(159)129-80(44-14-34-64-115)93(148)128-79(43-13-33-63-114)92(147)127-78(42-12-32-62-113)91(146)126-77(90(118)145)41-11-31-61-112/h2-3,7-10,37-40,77-84H,4-6,11-36,41-73,112-117H2,1H3,(H2,118,145)(H,119,139)(H,120,153)(H,121,156)(H,122,154)(H,123,155)(H,124,141)(H,125,140)(H,126,146)(H,127,147)(H,128,148)(H,129,159)(H,130,157)(H,131,158)(H,132,142)(H,133,143)(H,134,144)(H,135,150)(H,136,149)(H,137,151)(H,138,152)/t77-,78-,79-,80-,81-,82-,83-,84-/m0/s1

Standard InChI Key:  BPXOOWNJWABYNE-RYTGLQJISA-N

Molfile:  

     RDKit          2D

159167  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646    6.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8491    5.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8459    6.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5963    7.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0634    7.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0684   12.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8049   12.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5064   12.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5074   14.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8070   15.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1055   14.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8824   26.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6184   25.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3204   26.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3223   27.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6223   28.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9204   27.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9364  -11.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8348  -12.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3675  -13.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6175  -11.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6211  -10.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9743   19.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6585   18.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6559   20.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4072   21.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8741   20.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7925   33.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4763   32.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4744   33.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2265   34.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6932   34.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0004   31.5267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9990   33.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6602   33.1769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6990   33.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6977   35.2784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3977   36.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0587   35.8818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0968   35.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4008   37.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7070   39.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7017   38.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9982   37.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2998   38.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3050   39.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0086   40.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0937   33.7791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8282   30.9280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7899   31.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4892   30.7806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4866   29.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1476   29.1324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1860   28.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9187   24.1789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8802   24.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5798   24.0308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5776   22.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2387   22.3818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2772   21.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8750   21.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8711   20.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1684   19.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1646   18.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2019   17.4158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2750   20.2798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0113   17.4285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9726   18.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6725   17.2797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6707   15.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3319   15.6300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3706   15.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1061   10.6770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0671   11.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7672   10.5273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7660    9.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4272    8.8769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4661    8.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0638    8.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3569    6.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0609    6.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7589    6.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7529    4.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0490    3.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3510    4.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4648    6.7755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2029    3.9242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1638    4.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8641    3.7738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8634    2.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    2.1226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5637    1.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019   -2.8299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2626   -2.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0368   -2.9810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0372   -4.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3759   -4.6329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3366   -5.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3369   -6.7336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6363   -7.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5973   -9.5852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6366   -8.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9377   -6.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2363   -7.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5377   -6.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8363   -7.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8768   -6.8964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2751  -11.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2360  -11.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2368  -13.4889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5365  -14.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4982  -16.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5373  -15.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8376  -13.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1365  -14.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4376  -13.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7364  -14.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7768  -13.6494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8369  -16.4909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8377  -17.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1765  -18.1421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1374  -18.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5397  -18.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5421  -20.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2440  -20.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2465  -22.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2086  -23.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1382  -20.2431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4378  -20.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3995  -23.0947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4386  -22.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7390  -20.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0378  -20.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3390  -20.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6378  -21.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6781  -20.4036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7383  -23.2450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7391  -24.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4429  -26.6992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4410  -25.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0387  -25.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0395  -26.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3392  -27.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3400  -29.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3791  -29.8488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4006  -24.9012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.3003   30.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3014   29.5767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3392   31.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1833   27.0300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3689   13.5283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5629    0.0216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9361   -9.7363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
 12 13  1  0
 12 17  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 18 19  1  0
 18 23  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 24  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 29  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 34  1  0
 42 43  1  0
 46 54  1  0
 56 57  1  0
 60156  1  0
 62 63  1  0
 66 72  1  0
 74 75  1  0
 78157  1  0
 80 81  1  0
 84 92  1  0
 94 95  1  0
 98158  1  0
100101  1  0
104105  1  0
108159  1  0
115116  1  0
119125  1  0
128134  1  0
137143  1  0
146152  1  0
 39 40  1  0
 40 42  1  0
 42 41  2  0
 44 43  1  6
 44 46  1  0
 46 45  2  0
 44 47  1  0
 47 49  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 53 48  1  0
 54 34  1  0
 34 56  1  0
 56 55  2  0
 57 58  1  0
 58 60  1  0
 60 59  2  0
 18 62  1  0
 62 61  2  0
 64 63  1  1
 64 66  1  0
 66 65  2  0
 64 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 72 29  1  0
 29 74  1  0
 74 73  2  0
 75 76  1  0
 76 78  1  0
 78 77  2  0
 12 80  1  0
 80 79  2  0
 81 82  1  0
 82 84  1  0
 84 83  2  0
 82 85  1  1
 85 87  1  0
 86 87  2  0
 87 88  1  0
 88 89  2  0
 89 90  1  0
 90 91  2  0
 91 86  1  0
 92  7  1  0
  7 94  1  0
 94 93  2  0
 95 96  1  0
 96 98  1  0
 98 97  2  0
  1100  1  0
100 99  2  0
101102  1  0
102104  1  0
104103  2  0
105106  1  0
106108  1  0
108107  2  0
106109  1  6
109110  1  0
110111  1  0
111112  1  0
112113  1  0
 24115  1  0
115114  2  0
116117  1  0
117119  1  0
119118  2  0
117120  1  6
120121  1  0
121122  1  0
122123  1  0
123124  1  0
125126  1  0
126128  1  0
128127  2  0
126129  1  1
129130  1  0
130131  1  0
131132  1  0
132133  1  0
134135  1  0
135137  1  0
137136  2  0
135138  1  6
138139  1  0
139140  1  0
140141  1  0
141142  1  0
143144  1  0
144146  1  0
146145  2  0
144147  1  6
147148  1  0
148149  1  0
149150  1  0
150151  1  0
 39153  1  0
153154  2  0
153155  1  0
156 18  1  0
 12157  1  0
158  1  1  0
 24159  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3822471

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 2227.82

Molecular Weight (Monoisotopic): 2226.3769

AlogP: ┄

#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. Hicks RP..  (2016)  Antibacterial and anticancer activity of a series of novel peptides incorporating cyclic tetra-substituted C(α) amino acids.,  24  (18): [PMID:27387357] [10.1016/j.bmc.2016.06.048]

Source

Source(1):

• Scientific Literature