NA

ID: ALA3577608

PubChem CID: 122177891

Max Phase: Preclinical

Molecular Formula: C90H187N23O25S8

Molecular Weight: 2248.16

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](CCCCN)CN(CC(N)=O)S(=O)(=O)CCN)S(=O)(=O)CC(C)C)S(=O)(=O)CCN)S(=O)(=O)CC(C)C)S(=O)(=O)CCN)S(=O)(=O)CC(C)C)S(=O)(=O)CCN)S(=O)(=O)CC(C)C

Standard InChI:  InChI=1S/C90H187N23O25S8/c1-64(2)38-77(98-74(21)114)46-110(143(131,132)60-70(13)14)58-89(121)101-78(39-65(3)4)47-108(141(127,128)36-32-95)54-87(119)105-81(42-68(9)10)50-112(145(135,136)62-72(17)18)57-85(117)100-76(27-23-25-29-92)45-107(140(125,126)35-31-94)53-86(118)103-82(43-69(11)12)51-113(146(137,138)63-73(19)20)59-90(122)102-79(40-66(5)6)48-109(142(129,130)37-33-96)55-88(120)104-80(41-67(7)8)49-111(144(133,134)61-71(15)16)56-84(116)99-75(26-22-24-28-91)44-106(52-83(97)115)139(123,124)34-30-93/h64-73,75-82H,22-63,91-96H2,1-21H3,(H2,97,115)(H,98,114)(H,99,116)(H,100,117)(H,101,121)(H,102,122)(H,103,118)(H,104,120)(H,105,119)/t75-,76-,77-,78-,79-,80-,81-,82-/m0/s1

Standard InChI Key:  XGESHBXPZVXQFK-PNLFABGASA-N

Molfile:  

     RDKit          2D

146145  0  0  0  0  0  0  0  0999 V2000
    2.8647   -1.6572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1038   -2.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000    0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000    1.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030   -1.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8030   -1.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9053   -2.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9078   -3.4547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8608    1.3502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0999    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1069   -3.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2606    0.1503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9038   -2.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0030   -1.5008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3038   -2.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0049   -2.7008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6999    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6030   -1.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3999   -1.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9999    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9648   -2.1026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8999    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2999    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9063   -3.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3069   -3.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3470   -4.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9420   -1.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7037   -2.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8029   -1.5008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.1037   -2.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8048   -2.7008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4998    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4029   -1.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3998    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1999   -1.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7998    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7647   -2.1026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6998    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0998    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7062   -3.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1068   -3.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1469   -4.3487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7419   -1.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5037   -2.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6029   -1.5008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   29.9037   -2.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6048   -2.7008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2998    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2028   -1.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9998    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1998    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9998   -1.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5998    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.5647   -2.1026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.4998    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.8998    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5061   -3.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9068   -3.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9469   -4.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5419   -1.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3036   -2.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4028   -1.5008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   37.7036   -2.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4047   -2.7008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.0997    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0028   -1.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7997    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9997    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7997   -1.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.3997    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.3646   -2.1026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.2997    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.6997    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3067   -3.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7067   -3.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7468   -4.3487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   48.1035   -2.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.2027   -1.5008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   45.5036   -2.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.2046   -2.7008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.8997    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.8027   -1.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5997    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.7996    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5997   -1.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.1997    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.1646   -2.1026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   48.0996    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   45.4997    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.1060   -3.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.5067   -3.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.5467   -4.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.1417   -1.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.9035   -2.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.0027   -1.5008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   53.3035   -2.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.0046   -2.7008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   50.6996    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.6027   -1.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.3996    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.5996    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.3996   -1.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   51.9996    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   50.9645   -2.1026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   55.8996    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   53.2996    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.9060   -3.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.3066   -3.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.3467   -4.3487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   63.7034   -2.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   59.8026   -1.5008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   61.1034   -2.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   59.8045   -2.7008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   58.4996    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   62.4026   -1.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   57.1996    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   62.3995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   57.1996   -1.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   59.7995    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   58.7644   -2.1026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   63.6995    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   61.0995    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   63.7059   -3.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   64.7416   -1.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   64.9995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   64.9995   -1.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   66.0389    0.5997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   61.1065   -3.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   62.1466   -4.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   56.9417   -1.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.4685   -4.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.6075   -4.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.6100   -5.6988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.8686   -4.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2687   -4.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4078   -4.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4102   -5.6988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   60.0684   -4.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  5  2  0
  9  7  1  1
  9 14  1  0
  7  2  1  0
  3  4  1  0
 13  9  1  0
 11  6  1  0
  6  8  1  0
  8  1  1  0
 11  3  1  0
  8 10  2  0
 14 11  1  0
 12  3  2  0
  2 15  1  0
  4 16  1  0
 16 17  1  0
 19 21  2  0
 25 23  1  1
 25 30  1  0
 23 18  1  0
 19 20  1  0
 29 25  1  0
 27 22  1  0
 22 24  1  0
 24 13  1  0
 27 19  1  0
 24 26  2  0
 30 27  1  0
 28 19  2  0
 18 31  1  0
 20 32  1  0
 32 33  1  0
 18 34  1  0
 36 38  2  0
 42 40  1  1
 42 47  1  0
 40 35  1  0
 36 37  1  0
 46 42  1  0
 44 39  1  0
 39 41  1  0
 41 29  1  0
 44 36  1  0
 41 43  2  0
 47 44  1  0
 45 36  2  0
 35 48  1  0
 37 49  1  0
 49 50  1  0
 35 51  1  0
 53 55  2  0
 59 57  1  1
 59 64  1  0
 57 52  1  0
 53 54  1  0
 63 59  1  0
 61 56  1  0
 56 58  1  0
 58 46  1  0
 61 53  1  0
 58 60  2  0
 64 61  1  0
 62 53  2  0
 52 65  1  0
 54 66  1  0
 66 67  1  0
 52 68  1  0
 70 72  2  0
 76 74  1  1
 76 81  1  0
 74 69  1  0
 70 71  1  0
 80 76  1  0
 78 73  1  0
 73 75  1  0
 75 63  1  0
 78 70  1  0
 75 77  2  0
 81 78  1  0
 79 70  2  0
 69 82  1  0
 71 83  1  0
 83 84  1  0
 86 88  2  0
 92 90  1  1
 92 97  1  0
 90 85  1  0
 86 87  1  0
 96 92  1  0
 94 89  1  0
 89 91  1  0
 91 80  1  0
 94 86  1  0
 91 93  2  0
 97 94  1  0
 95 86  2  0
 85 98  1  0
 87 99  1  0
 99100  1  0
 85101  1  0
103105  2  0
109107  1  1
109114  1  0
107102  1  0
103104  1  0
113109  1  0
111106  1  0
106108  1  0
108 96  1  0
111103  1  0
108110  2  0
114111  1  0
112103  2  0
102115  1  0
104116  1  0
116117  1  0
119121  2  0
125123  1  1
125130  1  0
123118  1  0
119120  1  0
129125  1  0
127122  1  0
122124  1  0
124113  1  0
127119  1  0
124126  2  0
130127  1  0
128119  2  0
118131  1  0
132118  1  0
129133  1  0
133134  1  0
133135  2  0
120136  1  0
136137  1  0
102138  1  0
 99139  1  0
 82140  1  0
140141  1  0
 66142  1  0
 32143  1  0
 15144  1  0
144145  1  0
136146  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3577608

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 2248.16

Molecular Weight (Monoisotopic): 2246.1834

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. Li Y, Wu H, Teng P, Bai G, Lin X, Zuo X, Cao C, Cai J..  (2015)  Helical Antimicrobial Sulfono-γ-AApeptides.,  58  (11): [PMID:26020456] [10.1021/acs.jmedchem.5b00537]

Source

Source(1):

• Scientific Literature