2-(4-(4-(3-(4-(23-(4-(guanidinomethyl)phenoxy)-3,6,9,12,15,18,21-heptaoxatricosyl)piperazin-1-yl)propoxy)-3,5-diiodophenoxy)-3,5-diiodophenyl)acetic acid

ID: ALA4864932

PubChem CID: 164622219

Max Phase: Preclinical

Molecular Formula: C45H63I4N5O12

Molecular Weight: 1373.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N=C(N)NCc1ccc(OCCOCCOCCOCCOCCOCCOCCOCCN2CCN(CCCOc3c(I)cc(Oc4c(I)cc(CC(=O)O)cc4I)cc3I)CC2)cc1

Standard InChI:  InChI=1S/C45H63I4N5O12/c46-38-28-35(30-42(55)56)29-39(47)44(38)66-37-31-40(48)43(41(49)32-37)65-12-1-6-53-7-9-54(10-8-53)11-13-57-14-15-58-16-17-59-18-19-60-20-21-61-22-23-62-24-25-63-26-27-64-36-4-2-34(3-5-36)33-52-45(50)51/h2-5,28-29,31-32H,1,6-27,30,33H2,(H,55,56)(H4,50,51,52)

Standard InChI Key:  MPAIDFBWWZPGEV-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4864932

   ---

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: 1373.64

Molecular Weight (Monoisotopic): 1373.0652

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