ID: ALA4869261

Max Phase: Preclinical

Molecular Formula: C39H48I4N6O11

Molecular Weight: 1284.46

Molecule Type: Unknown

Representations

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

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: 1284.46

Molecular Weight (Monoisotopic): 1283.9560

AlogP:

#Rotatable Bonds:

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Molecular Species:

HBA:

HBD:

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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