NA

ID: ALA4639831

PubChem CID: 156015664

Max Phase: Preclinical

Molecular Formula: C52H76N6O33

Molecular Weight: 1313.19

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  COCCOc1nc(N)c2nc(O)n(Cc3ccc(C(=O)NC[C@H]4O[C@@H]5O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]%10[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@H]5O)O[C@@H]%10CO)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)cc3)c2n1

Standard InChI:  InChI=1S/C52H76N6O33/c1-78-6-7-79-51-56-42(53)23-43(57-51)58(52(77)55-23)9-15-2-4-16(5-3-15)44(76)54-8-17-36-24(64)30(70)45(80-17)87-37-18(10-59)82-47(32(72)26(37)66)89-39-20(12-61)84-49(34(74)28(39)68)91-41-22(14-63)85-50(35(75)29(41)69)90-40-21(13-62)83-48(33(73)27(40)67)88-38-19(11-60)81-46(86-36)31(71)25(38)65/h2-5,17-22,24-41,45-50,59-75H,6-14H2,1H3,(H,54,76)(H,55,77)(H2,53,56,57)/t17-,18-,19-,20-,21-,22-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,45-,46-,47-,48-,49-,50-/m1/s1

Standard InChI Key:  SVDDILDERHRRJR-JUWPGLLESA-N

Molfile:  

 
     RDKit          2D

 97106  0  0  0  0  0  0  0  0999 V2000
   10.5809  -20.1389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5621  -15.7624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5610  -16.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731  -16.9950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2713  -15.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841  -15.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9844  -16.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7671  -16.8343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2523  -16.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7667  -15.5015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2689  -14.5281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0736  -16.1674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8529  -16.9941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1414  -16.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4293  -16.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7177  -16.5838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0056  -16.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7592  -17.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4670  -18.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4543  -18.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1613  -19.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8780  -18.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8834  -18.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1758  -17.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5864  -19.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2975  -18.9133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3268  -16.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3268  -17.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0156  -18.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7044  -17.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7044  -16.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0156  -16.5584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6344  -16.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6320  -15.7681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6196  -16.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3908  -18.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0156  -18.9522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6362  -18.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4984  -16.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4900  -17.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1707  -18.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8624  -17.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8688  -16.9449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1835  -16.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1874  -15.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8764  -15.3551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5457  -18.2565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1632  -18.9236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5382  -19.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8458  -19.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8404  -20.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5219  -20.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2103  -20.4388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2215  -19.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9119  -19.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5956  -19.6514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4824  -21.6774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1481  -20.8077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0496  -19.6291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3402  -22.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6598  -21.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9696  -22.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9547  -23.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6363  -23.4371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3326  -23.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0142  -23.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6410  -21.1644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0033  -24.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1330  -23.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2895  -21.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2713  -22.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6389  -18.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9516  -19.3488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9523  -20.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6389  -20.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3265  -20.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3274  -19.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2650  -20.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0135  -20.5343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2258  -21.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9044  -22.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8991  -22.9109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5819  -23.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2739  -22.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5866  -21.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5785  -24.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8897  -24.4931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3230  -21.3445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5858  -20.9530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3433  -18.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4924  -16.1168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4842  -18.5478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1132  -18.6592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0442  -22.6667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9736  -22.4975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0420  -21.2387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1440  -19.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  4  1  0
  4  7  2  0
  6  5  2  0
  5  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  6  1  0
  5 11  1  0
  9 12  1  0
  3 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  8 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
 25  1  1  0
 25 26  2  0
 27 28  1  0
 27 32  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 27 33  1  1
 33 34  1  0
 31 35  1  6
 30 36  1  6
 29 37  1  1
 28 38  1  6
 35 39  1  0
 39 40  1  0
 39 44  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  1
 45 46  1  0
 42 47  1  6
 41 48  1  6
 47 49  1  0
 49 50  1  0
 49 54  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  1
 55 56  1  0
 52 57  1  6
 51 58  1  6
 50 59  1  1
 57 60  1  0
 60 61  1  0
 60 65  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  1
 61 67  1  1
 66 68  1  0
 63 69  1  6
 62 70  1  6
 71 69  1  0
 38 72  1  0
 72 73  1  0
 72 77  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 74 78  1  1
 78  1  1  0
 76 79  1  1
 75 80  1  0
 81 80  1  6
 81 82  1  0
 81 85  1  0
 82 83  1  0
 83 71  1  0
 71 84  1  0
 84 85  1  0
 83 86  1  1
 86 87  1  0
 84 88  1  1
 85 89  1  6
 72 90  1  1
 39 91  1  1
 40 92  1  1
 49 93  1  1
 60 94  1  1
 71 95  1  1
 75 96  1  1
 77 97  1  6
M  END

Alternative Forms

  1. Parent:

    ALA4639831

    ---

Associated Targets(non-human)

Tlr7 Toll-like receptor 7 (174 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

Calculated Properties

Molecular Weight: 1313.19Molecular Weight (Monoisotopic): 1312.4453AlogP: #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. Baba A, Wakao M, Shinchi H, Chan M, Hayashi T, Yao S, Cottam HB, Carson DA, Suda Y..  (2020)  Synthesis and immunostimulatory activity of sugar-conjugated TLR7 ligands.,  30  (3): [PMID:31864800] [10.1016/j.bmcl.2019.126840]

Source