ID: ALA4864932

Max Phase: Preclinical

Molecular Formula: C45H63I4N5O12

Molecular Weight: 1373.64

Molecule Type: Unknown

Representations

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

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

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