12-[(E)-2-{4-[({5-[(2-{3-[(1R)-3-[bis(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl}ethyl)carbamoyl]pentyl}carbamoyl)methoxy]phenyl}ethenyl]-2,2-difluoro-4-(thiophen-2-yl)-1,3-diaza-2-boratricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaen-1-ylium-2-uide

ID: ALA271108

Chembl Id: CHEMBL271108

PubChem CID: 44455198

Max Phase: Preclinical

Molecular Formula: C52H60BF2N5O4S

Molecular Weight: 899.96

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)N(CC[C@H](c1ccccc1)c1cc(CCNC(=O)CCCCCNC(=O)COc2ccc(/C=C/C3=[N+]4C(=Cc5ccc(-c6cccs6)n5[B-]4(F)F)C=C3)cc2)ccc1O)C(C)C

Standard InChI:  InChI=1S/C52H60BF2N5O4S/c1-37(2)58(38(3)4)32-29-46(41-12-7-5-8-13-41)47-34-40(19-27-49(47)61)28-31-57-51(62)15-9-6-10-30-56-52(63)36-64-45-24-17-39(18-25-45)16-20-42-21-22-43-35-44-23-26-48(50-14-11-33-65-50)60(44)53(54,55)59(42)43/h5,7-8,11-14,16-27,33-35,37-38,46,61H,6,9-10,15,28-32,36H2,1-4H3,(H,56,63)(H,57,62)/b20-16+/t46-/m1/s1

Standard InChI Key:  WHKGYJCRLQITBW-SWJBRDQASA-N

Alternative Forms

1. Parent:

   

   ALA271108

   6-[[2-[4-[(E)-2-(2,2-difluoro-12-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)ethenyl]phenoxy]acetyl]amino]-N-[2-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]ethyl]hexanamide

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: 899.96

Molecular Weight (Monoisotopic): 899.4427

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References

1. Jones LH, Randall A, Napier C, Trevethick M, Sreckovic S, Watson J..  (2008)  Design and synthesis of a fluorescent muscarinic antagonist.,  18  (2): [PMID:18042383] [10.1016/j.bmcl.2007.11.022]

2. Kawamura S, Ito Y, Hirokawa T, Hikiyama E, Yamada S, Shuto S..  (2018)  Ligand-Phospholipid Conjugation: A Versatile Strategy for Developing Long-Acting Ligands That Bind to Membrane Proteins by Restricting the Subcellular Localization of the Ligand.,  61  (9): [PMID:29652494] [10.1021/acs.jmedchem.8b00041]

Source

Source(1):

• Scientific Literature