NA

ID: ALA4760821

PubChem CID: 162657844

Max Phase: Preclinical

Molecular Formula: C96H119N20O25P

Molecular Weight: 1984.10

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)NCCOCCOCC(=O)N[C@@H](CCCCNC(=O)c2ccc3c(c2)C(=O)OC32c3ccc4cc(O)ccc4c3Oc3c2ccc2cc(O)ccc32)C(N)=O)NC1=O

Standard InChI:  InChI=1S/C96H119N20O25P/c1-51(2)78-90(130)113-73(49-76(119)102-38-41-137-42-43-138-50-77(120)108-68(81(97)121)16-8-9-35-103-83(123)58-25-32-65-64(48-58)93(133)140-96(65)66-33-23-56-46-59(117)26-30-62(56)79(66)139-80-63-31-27-60(118)47-57(63)24-34-67(80)96)87(127)112-71(44-54-14-6-5-7-15-54)86(126)106-52(3)82(122)107-53(4)91(131)116-40-13-20-75(116)92(132)115-39-12-19-74(115)89(129)110-70(18-11-37-105-95(100)101)84(124)109-69(17-10-36-104-94(98)99)85(125)111-72(88(128)114-78)45-55-21-28-61(29-22-55)141-142(134,135)136/h5-7,14-15,21-34,46-48,51-53,68-75,78,117-118H,8-13,16-20,35-45,49-50H2,1-4H3,(H2,97,121)(H,102,119)(H,103,123)(H,106,126)(H,107,122)(H,108,120)(H,109,124)(H,110,129)(H,111,125)(H,112,127)(H,113,130)(H,114,128)(H4,98,99,104)(H4,100,101,105)(H2,134,135,136)/t52-,53+,68-,69-,70-,71-,72-,73-,74-,75+,78-/m0/s1

Standard InChI Key:  WAWFWUZOFSLAPI-NEKOHDDDSA-N

Molfile:  

 
     RDKit          2D

144155  0  0  0  0  0  0  0  0999 V2000
   23.2157  -11.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6557   -9.9901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0827  -13.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7875  -12.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4981  -13.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2029  -12.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9135  -13.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6183  -12.6522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3288  -13.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0337  -12.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3346  -13.8730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7412  -13.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7247  -11.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0233  -11.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4412  -11.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4469  -12.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2263  -12.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7023  -12.2134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4842  -13.6537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6428  -10.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8667  -10.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2851  -10.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8550  -11.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2254  -10.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0051  -11.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5700  -11.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3553  -11.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5061   -9.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2948   -9.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5164   -8.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9501   -8.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1593   -8.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9415   -9.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0063  -10.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5700  -10.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3504  -10.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5682   -9.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9995   -9.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2212   -9.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5877   -7.8671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3595   -9.7712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3727  -12.6811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0874  -13.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3820  -14.3154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7974  -14.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6617  -13.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6551  -13.9011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5055   -1.8655    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.8467   -8.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5575   -9.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5509  -10.1987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2617  -10.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2531  -11.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9639  -11.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9573  -12.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1394   -7.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4268   -8.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8515   -8.1475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1376   -4.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8508   -3.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3649   -6.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1738   -6.4096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282   -5.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7693   -5.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189   -5.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451   -7.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3201   -7.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4497   -6.9744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5310   -7.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4487   -8.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1826   -9.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7258   -8.5009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1231   -5.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269   -5.6219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5219   -5.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2298   -5.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9208   -5.1947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1185   -4.4162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2386   -6.4157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5132   -4.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8094   -4.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8006   -3.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1010   -2.7984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0922   -1.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3843   -1.5885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7831   -1.5775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5358   -8.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9418   -7.7888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9470   -9.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7601   -9.1971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5410   -9.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1671   -9.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9802   -9.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3862   -9.1911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7652  -10.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3913  -10.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9099   -4.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6121   -3.9638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3211   -4.3629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6012   -3.1508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2051   -3.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1942   -3.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8882   -2.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8773   -1.9428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5795   -1.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5686   -0.7118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2885   -1.9239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0233   -3.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7281   -4.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4303   -3.9303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0124   -3.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7064   -2.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7390   -5.1571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1355   -7.7963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0034   -6.2115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1489   -5.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8603   -5.5519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4449   -5.5646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2034   -9.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4068   -6.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5707   -7.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6145   -9.8944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6094   -8.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4266   -8.2737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1982   -7.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3810   -7.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9730   -7.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1566   -7.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7498   -7.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1653   -8.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9804   -8.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8713   -6.6835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1232   -6.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5561   -4.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8556   -3.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4097   -3.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1032   -2.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0922   -1.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3819   -1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6913   -1.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7935   -1.4717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2087   -1.4498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9100   -2.5713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0965   -2.5687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0
  1 20  1  0
 24  2  1  0
  2 21  1  0
  3  4  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 10 12  2  0
 12 16  1  0
 15 13  1  0
 13 14  2  0
 14 10  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18  1  1  0
  1 15  1  0
 17 19  2  0
 20 21  2  0
 21 29  1  0
 28 22  1  0
 22 23  2  0
 23 20  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 35  1  0
 34 24  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 28  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 34  2  0
 32 40  1  0
 37 41  1  0
 42  3  1  0
  3 43  1  0
 43 44  1  0
 43 45  2  0
 46 42  1  0
 46 47  2  0
 48143  1  0
144 48  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 56 57  2  0
 56 58  1  0
 59 60  1  1
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 61  1  0
 62 66  1  0
 67 66  1  0
 66 68  2  0
 67 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 67  1  0
 63 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 73 78  2  0
 76 79  2  0
 75 80  1  1
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 84 86  2  0
 72 87  1  0
 87 88  2  0
 87 89  1  0
 89 90  1  0
 89 91  1  6
 90 92  1  0
 92 93  1  0
 93 94  1  0
 92 95  2  0
 93 96  1  1
 77 97  1  0
 97 98  1  0
 98 99  1  0
 98100  2  0
 97101  1  1
101102  1  0
102103  1  0
103104  1  0
104105  1  0
105106  2  0
105107  1  0
 99108  1  0
108109  1  0
109110  1  0
108111  1  1
111112  1  0
109113  2  0
 67114  1  1
 63115  1  6
110 59  1  0
 59116  1  0
116117  2  0
116118  1  0
 94119  1  0
118120  1  0
120121  1  0
119122  2  0
119123  1  0
123124  1  0
123125  1  6
125126  1  0
126127  2  0
127128  1  0
128129  2  0
129130  1  0
130131  2  0
131126  1  0
124121  1  0
121132  2  0
120133  1  1
133 56  1  0
 58 49  1  0
 60134  1  0
 60135  1  0
112136  2  0
136137  1  0
137138  2  0
138139  1  0
139140  2  0
140112  1  0
138141  1  0
141 48  1  0
 48142  2  0
 55 46  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4760821

   ---

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: 1984.10

Molecular Weight (Monoisotopic): 1982.8393

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. Wen J,Liao H,Stachowski K,Hempfling JP,Qian Z,Yuan C,Foster MP,Pei D.  (2020)  Rational design of cell-permeable cyclic peptides containing a d-Pro-l-Pro motif.,  28  (20.0): [PMID:33069067] [10.1016/j.bmc.2020.115711]

Source

Source(1):

• Scientific Literature