(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-guanidino-pentanoyl]amino]-5-amino-5-oxo-pentanoyl]amino]-6-amino-hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-N-[(1S)-4-amino-1-[[(1S)-4-amino-1-[[(1S)-5-amino-1-[[(1S)-1-[[(1S)-1-[[(1S)-3-amino-1-[[(1S)-5-amino-1-[[(1S)-1-carbamoyl-3-methyl-butyl]carbamoyl]pentyl]carbamoyl]-3-oxo-propyl]carbamoyl]-2-methyl-propyl]carbamoyl]-2-methyl-propyl]carbamoyl]pentyl]carbamoyl]-4-oxo-butyl]carbamoyl]-4-oxo-butyl]pentanediamide

ID: ALA4293003

PubChem CID: 145988559

Max Phase: Preclinical

Molecular Formula: C75H132N28O20

Molecular Weight: 1746.06

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C

Standard InChI:  InChI=1S/C75H132N28O20/c1-37(2)32-51(61(84)110)99-64(113)44(16-9-12-28-76)95-72(121)53(34-58(83)109)101-73(122)59(38(3)4)103-74(123)60(39(5)6)102-70(119)46(18-11-14-30-78)94-68(117)49(22-26-56(81)107)98-69(118)50(23-27-57(82)108)97-66(115)47(20-24-54(79)105)92-62(111)40(7)90-71(120)52(33-42-35-87-36-89-42)100-65(114)45(17-10-13-29-77)93-67(116)48(21-25-55(80)106)96-63(112)43(91-41(8)104)19-15-31-88-75(85)86/h35-40,43-53,59-60H,9-34,76-78H2,1-8H3,(H2,79,105)(H2,80,106)(H2,81,107)(H2,82,108)(H2,83,109)(H2,84,110)(H,87,89)(H,90,120)(H,91,104)(H,92,111)(H,93,116)(H,94,117)(H,95,121)(H,96,112)(H,97,115)(H,98,118)(H,99,113)(H,100,114)(H,101,122)(H,102,119)(H,103,123)(H4,85,86,88)/t40-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,59-,60-/m0/s1

Standard InChI Key:  ZSLLJTLINOZUTA-IUHKAJPBSA-N

Molfile:  

     RDKit          2D

123123  0  0  0  0  0  0  0  0999 V2000
    9.0487  -15.6085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0487  -14.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3486  -14.3931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7670  -14.3861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9060  -18.4813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6108  -18.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3233  -19.3055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3233  -18.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6108  -17.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309  -16.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309  -16.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0324  -18.0754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7448  -18.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4497  -17.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4497  -18.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7448  -19.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4472  -19.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4472  -20.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1517  -20.9516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7292  -20.9624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1697  -18.4971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8707  -18.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5885  -19.3356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5885  -18.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8707  -17.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5888  -16.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5888  -16.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3071  -15.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3071  -14.8283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2926  -18.0981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0109  -18.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7107  -17.2995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7107  -18.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0109  -19.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7849  -20.5746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5855  -20.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9977  -20.0454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4566  -19.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7106  -19.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4290  -18.5257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1329  -18.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8513  -19.3656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1329  -17.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8513  -18.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5510  -18.1280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2694  -18.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9692  -17.3295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9692  -18.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2694  -19.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9692  -19.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9692  -20.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6730  -21.0155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2505  -21.0270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6875  -18.5557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3914  -18.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1098  -19.3957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1098  -18.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3914  -17.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1098  -16.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1098  -16.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8282  -15.7025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4098  -15.7096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8095  -18.1622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5279  -18.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2318  -17.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2318  -18.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5279  -19.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2318  -19.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2318  -20.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9315  -21.0456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5132  -21.0571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9502  -18.5858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6499  -18.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3683  -19.4258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3683  -18.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6499  -17.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3683  -16.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3683  -16.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0908  -15.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0908  -14.9227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0721  -18.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.7905  -18.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4903  -17.3938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4903  -18.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7905  -19.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4903  -19.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0719  -19.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2086  -18.6159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.9125  -18.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6309  -19.4559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6309  -18.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9125  -17.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6309  -16.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2084  -16.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3306  -18.2224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.0531  -18.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7529  -17.4239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.7529  -18.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0531  -19.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7529  -19.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7529  -20.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.4526  -19.4673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.4713  -18.6501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.1710  -18.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8894  -19.4901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.8894  -18.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1710  -17.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8894  -17.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8894  -16.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6078  -15.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6078  -14.9828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.5933  -18.2524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.3116  -18.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0114  -17.4539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.0114  -18.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3116  -19.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0114  -19.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0114  -20.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7153  -19.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7298  -18.6802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1979  -18.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4906  -18.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1971  -17.2562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8 12  1  0
 15 21  1  0
 24 30  1  0
 33 40  1  0
 44 45  1  0
 48 54  1  0
 57 63  1  0
 66 72  1  0
 75 81  1  0
 84 88  1  0
 91 95  1  0
 98103  1  0
106112  1  0
115120  1  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  5  6  1  0
  6  8  1  0
  8  7  2  0
  6  9  1  1
  9 10  1  0
 10 11  1  0
 11  1  1  0
 12 13  1  0
 13 15  1  0
 15 14  2  0
 13 16  1  6
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 21 22  1  0
 22 24  1  0
 24 23  2  0
 22 25  1  1
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 30 31  1  0
 31 33  1  0
 33 32  2  0
 31 34  1  6
 34 39  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 35  1  0
 40 41  1  0
 41 44  1  0
 44 42  2  0
 41 43  1  1
 45 46  1  0
 46 48  1  0
 48 47  2  0
 46 49  1  6
 49 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 54 55  1  0
 55 57  1  0
 57 56  2  0
 55 58  1  1
 58 59  1  0
 59 60  1  0
 60 61  2  0
 60 62  1  0
 63 64  1  0
 64 66  1  0
 66 65  2  0
 64 67  1  6
 67 68  1  0
 68 69  1  0
 69 70  2  0
 69 71  1  0
 72 73  1  0
 73 75  1  0
 75 74  2  0
 73 76  1  1
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 81 82  1  0
 82 84  1  0
 84 83  2  0
 82 85  1  6
 85 86  1  0
 85 87  1  0
 88 89  1  0
 89 91  1  0
 91 90  2  0
 89 92  1  1
 92 93  1  0
 92 94  1  0
 95 96  1  0
 96 98  1  0
 98 97  2  0
 96 99  1  6
 99100  1  0
100101  2  0
100102  1  0
103104  1  0
104106  1  0
106105  2  0
104107  1  1
107108  1  0
108109  1  0
109110  1  0
110111  1  0
112113  1  0
113115  1  0
115114  2  0
113116  1  6
116117  1  0
117118  1  0
117119  1  0
  5121  1  0
121122  1  0
121123  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4293003

   ---

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: 1746.06

Molecular Weight (Monoisotopic): 1745.0173

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. Ran X, Burchfiel ET, Dong B, Rettko NJ, Dunyak BM, Shao H, Thiele DJ, Gestwicki JE..  (2018)  Rational design and screening of peptide-based inhibitors of heat shock factor 1 (HSF1).,  26  (19): [PMID:29661622] [10.1016/j.bmc.2018.04.018]

Source

Source(1):

• Scientific Literature