2-(4-(4-((1-(20-(4-(guanidinomethyl)-2,6-diiodophenoxy)-3,6,9,12,15,18-hexaoxaicosyl)-1H-1,2,3-triazol-4-y1)methoxy)-3,5-diiodophenoxy)-3,5-diiodophenyl)acetic acid

ID: ALA4868199

PubChem CID: 164623794

Max Phase: Preclinical

Molecular Formula: C39H46I6N6O11

Molecular Weight: 1536.25

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N=C(N)NCc1cc(I)c(OCCOCCOCCOCCOCCOCCOCCn2nncc2COc2c(I)cc(Oc3c(I)cc(CC(=O)O)cc3I)cc2I)c(I)c1

Standard InChI:  InChI=1S/C39H46I6N6O11/c40-29-17-26(22-48-39(46)47)18-30(41)36(29)60-14-13-59-12-11-58-10-9-57-8-7-56-6-5-55-4-3-54-2-1-51-27(23-49-50-51)24-61-37-33(44)20-28(21-34(37)45)62-38-31(42)15-25(16-32(38)43)19-35(52)53/h15-18,20-21,23H,1-14,19,22,24H2,(H,52,53)(H4,46,47,48)

Standard InChI Key:  PDZBKVNASRLHEK-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4868199

   ---

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: 1536.25

Molecular Weight (Monoisotopic): 1535.7493

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