2-(4-(4-((1-(20-(4-(guanidinomethyl)phenoxy)-3,6,9,12,15,18-hexaoxaicosyl)-1H-1,2,3-triazol-4-yl)methoxy)-3,5-diiodophenoxy)-3,5-diiodophenyl)acetic acid

ID: ALA4869261

PubChem CID: 164620651

Max Phase: Preclinical

Molecular Formula: C39H48I4N6O11

Molecular Weight: 1284.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N=C(N)NCc1ccc(OCCOCCOCCOCCOCCOCCOCCn2nncc2COc2c(I)cc(Oc3c(I)cc(CC(=O)O)cc3I)cc2I)cc1

Standard InChI:  InChI=1S/C39H48I4N6O11/c40-32-19-28(21-36(50)51)20-33(41)38(32)60-31-22-34(42)37(35(43)23-31)59-26-29-25-47-48-49(29)5-6-52-7-8-53-9-10-54-11-12-55-13-14-56-15-16-57-17-18-58-30-3-1-27(2-4-30)24-46-39(44)45/h1-4,19-20,22-23,25H,5-18,21,24,26H2,(H,50,51)(H4,44,45,46)

Standard InChI Key:  RTFWSKCZEKHNHO-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 60 63  0  0  0  0  0  0  0  0999 V2000
   22.0965  -15.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7699  -15.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8947  -15.1926    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   22.9861  -17.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2085  -12.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9070  -18.3763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4664  -17.9995    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   21.8776  -16.4709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1207  -16.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7982  -14.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3095  -13.6583    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   20.4744  -14.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9893  -14.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1958  -15.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6931  -13.4100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6894  -16.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4189  -17.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2290  -17.8567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5804  -15.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7952  -17.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0096  -16.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3108  -16.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6630  -14.6858    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   20.9153  -12.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2507  -10.8630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0532  -10.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0601  -11.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3731  -11.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9524  -11.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7711  -12.0964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9745  -10.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6166  -12.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7938  -11.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2145  -11.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4809  -11.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1918  -12.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3952  -10.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1057  -10.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9297  -12.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5049  -12.1032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8134  -10.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0841  -12.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3264  -11.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4669  -11.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0374  -12.0897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7471  -11.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8152  -12.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9057  -11.6847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1046  -11.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4582  -12.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1678  -11.6779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2427  -12.1098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2643  -10.8805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6394  -11.6914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743   -9.6469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3504  -12.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5247  -10.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6850  -10.8801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6634  -12.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5276  -11.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 14  2  0
 16  4  2  0
  8 16  1  0
  4  7  1  0
 17  6  2  0
 12 23  1  0
 14  3  1  0
 15 13  1  0
 14 16  1  0
  1 10  2  0
 10 11  1  0
  9 17  1  0
 19  1  1  0
  2 19  2  0
  5 15  1  0
 22 21  1  0
 10 13  1  0
 20 22  2  0
 12  2  1  0
 13 12  2  0
 19  8  1  0
  4 20  1  0
 22  9  1  0
 17 18  1  0
  5 24  1  0
 48 32  1  0
 33 40  1  0
 38 37  1  0
 44 26  1  0
 30 35  1  0
 56 27  1  0
 35 36  1  0
 36 48  1  0
 28 42  1  0
 60 52  1  0
 58 31  1  0
 34 39  1  0
 31 53  2  0
 29 59  1  0
 38 49  2  0
 45 46  1  0
 50 51  1  0
 31 55  1  0
 39 54  1  0
 47 60  2  0
 26 25  2  0
 51 24  1  0
 32 43  1  0
 49 47  1  0
 59 28  1  0
 43 45  1  0
 54 56  1  0
 24 44  2  0
 52 29  1  0
 60 57  1  0
 42 33  1  0
 41 38  1  0
 27 30  1  0
 40 34  1  0
 46 50  1  0
 25 51  1  0
 57 41  2  0
 37 58  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4869261

   ---

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: 1284.46

Molecular Weight (Monoisotopic): 1283.9560

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. Karakus OO, Godugu K, Fujioka K, Mousa SA..  (2021)  Design, synthesis, and biological evaluation of novel bifunctional thyrointegrin antagonists for neuroblastoma.,  42  [PMID:34118788] [10.1016/j.bmc.2021.116250]

Source

Source(1):

• Scientific Literature