10-(4-((1-(2,2-dimethyl-4,5-dioxo-2,3,4,5-tetrahydronaphtho[1,2-b]furan-3-yl)-1H-1,2,3-triazol-4-yl)methoxy)phenyl)-5,5-difluoro-7,9-dimethyl-5H-dipyrrolo[1,2-c:1',2'-f][1,3,2]diazaborinin-4-ium-5-uide

ID: ALA4525662

PubChem CID: 155543259

Max Phase: Preclinical

Molecular Formula: C34H28BF2N5O4

Molecular Weight: 619.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(C)n2c1C(c1ccc(OCc3cn(C4C5=C(OC4(C)C)c4ccccc4C(=O)C5=O)nn3)cc1)=C1C=CC=[N+]1[B-]2(F)F

Standard InChI:  InChI=1S/C34H28BF2N5O4/c1-19-16-20(2)42-29(19)27(26-10-7-15-40(26)35(42,36)37)21-11-13-23(14-12-21)45-18-22-17-41(39-38-22)33-28-31(44)30(43)24-8-5-6-9-25(24)32(28)46-34(33,3)4/h5-17,33H,18H2,1-4H3

Standard InChI Key:  NIABHJXOXNBEBS-UHFFFAOYSA-N

Molfile:  

 
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M  CHG  2  32  -1  38   1
M  END

Alternative Forms

1. Parent:

   

   ALA4525662

   ---

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

Calculated Properties

Molecular Weight: 619.44

Molecular Weight (Monoisotopic): 619.2202

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. da Silva Júnior EN, Jardim GAM, Jacob C, Dhawa U, Ackermann L, de Castro SL..  (2019)  Synthesis of quinones with highlighted biological applications: A critical update on the strategies towards bioactive compounds with emphasis on lapachones.,  179  [PMID:31306817] [10.1016/j.ejmech.2019.06.056]

Source

Source(1):

• Scientific Literature