ID: ALA4869033

Max Phase: Preclinical

Molecular Formula: C41H52I4N6O13

Molecular Weight: 1344.51

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(CNC(=N)N)cc(OC)c1OCCOCCOCCOCCOCCOCCOCCn1nncc1COc1c(I)cc(Oc2c(I)cc(CC(=O)O)cc2I)cc1I

Standard InChI:  InChI=1S/C41H52I4N6O13/c1-54-35-19-28(24-48-41(46)47)20-36(55-2)40(35)62-16-15-61-14-13-60-12-11-59-10-9-58-8-7-57-6-5-56-4-3-51-29(25-49-50-51)26-63-38-33(44)22-30(23-34(38)45)64-39-31(42)17-27(18-32(39)43)21-37(52)53/h17-20,22-23,25H,3-16,21,24,26H2,1-2H3,(H,52,53)(H4,46,47,48)

Standard InChI Key:  CNSDHPHNXQALLW-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: 1344.51

Molecular Weight (Monoisotopic): 1343.9771

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