1-[2-(13,15-Dioxa-14-bora-dispiro[5.0.5.3]pentadec-14-yl)-benzyl]-1,4,7,10-tetraaza-cyclododecane

ID: ALA4289147

Chembl Id: CHEMBL4289147

PubChem CID: 101542754

Max Phase: Preclinical

Molecular Formula: C27H45BN4O2

Molecular Weight: 468.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(B2OC3(CCCCC3)C3(CCCCC3)O2)c(CN2CCNCCNCCNCC2)c1

Standard InChI:  InChI=1S/C27H45BN4O2/c1-5-11-26(12-6-1)27(13-7-2-8-14-27)34-28(33-26)25-10-4-3-9-24(25)23-32-21-19-30-17-15-29-16-18-31-20-22-32/h3-4,9-10,29-31H,1-2,5-8,11-23H2

Standard InChI Key:  ZQKFCJRAMWMBPC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4289147

   1-[[2-(13,15-Dioxa-14-boradispiro[5.0.57.36]pentadecan-14-yl)phenyl]methyl]-1,4,7,10-tetrazacyclododecane

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 468.50

Molecular Weight (Monoisotopic): 468.3636

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References

1. Itoh T, Tamura K, Ueda H, Tanaka T, Sato K, Kuroda R, Aoki S..  (2018)  Design and synthesis of boron containing monosaccharides by the hydroboration of d-glucal for use in boron neutron capture therapy (BNCT).,  26  (22): [PMID:30420329] [10.1016/j.bmc.2018.10.041]

2. Ueda H, Suzuki M, Kuroda R, Tanaka T, Aoki S..  (2021)  Design, Synthesis, and Biological Evaluation of Boron-Containing Macrocyclic Polyamines and Their Zinc(II) Complexes for Boron Neutron Capture Therapy.,  64  (12.0): [PMID:34077212] [10.1021/acs.jmedchem.1c00445]

Source

Source(1):

• Scientific Literature